diff --git a/README.md b/README.md index 11434544..c180523b 100644 --- a/README.md +++ b/README.md @@ -2,14 +2,18 @@ # The SAMPL6 Blind Prediction Challenge for Computational Chemistry -This repository gives challenge details and inputs for the SAMPL6 challenge (which has now ended, but the files are maintained here for the record). +This repository gives challenge details and inputs for the SAMPL6 challenge. First phase of SAMPL6 challenge (host-guest, pKa, SAMPLing) has now ended, but the files are maintained here for the record. SAMPL6 Part II log *P* prediction challenge is currently open to submissions. + This cycle we have migrated the data download package to GitHub so it will be version controlled and more broadly acccessible. **Because these files are available publicly, we have no record of who downloads them. Therefore, you should sign up for notifications**. -Specifically, if you want to receive updates if we uncover any problems, it is imperative that you either (a) sign up for the SAMPL e-mail list via the D3R site, or (b) sign up for notifications of changes to this GitHub repository (the ``Watch'' button, above); ideally you would do both. +Specifically, if you want to receive updates if we uncover any problems, it is imperative that you either (a) sign up for the SAMPL e-mail list via the D3R site, or (b) sign up for notifications of changes to this GitHub repository (the `Watch` button, above); ideally you would do both. **Join our e-mail list** by visiting the [D3R SAMPL6 Site](https://drugdesigndata.org/about/sampl6) and click "Join Challenge". -The challenge culminated with a [joint D3R/SAMPL workshop](https://drugdesigndata.org//about/d3r-2018-workshop) in La Jolla, CA., Feb. 22-23, 2018. -A special issue of JCAMD is being planned (see below) with a submission deadline of June 1, 2018. +The first part of SAMPL6 challenge culminated with a [joint D3R/SAMPL workshop](https://drugdesigndata.org//about/d3r-2018-workshop) in La Jolla, CA., Feb. 22-23, 2018. +A special issue of JCAMD was organized with a submission deadline of June 1, 2018. + +SAMPL6 Part II will include a octanol-water log *P* prediction challenge and will be followed by a joint D3R/SAMPL workshop in San Diego, Aug 22-23, 2019, immediately before the San Diego ACS National Meeting. +A special issue or special section of JCAMD will be organized to disseminate the results of this challenge. ## What's Here - [Challenge Overview](#challenge-overview) @@ -17,14 +21,13 @@ A special issue of JCAMD is being planned (see below) with a submission deadline - [Host-guest challenge instructions](host_guest_instructions.md): Detailed instructions on the host-guest component of the challenge. - [Detailed host-guest description](host_guest_description.md): Detailed description of the hosts, guests, and background information. - Physical properties: - - [pKa challenge instructions](pKa_challenge_instructions.md): etailed instructions on the pKa prediction component of the challenge. - - [logD challenge preview](https://github.com/MobleyLab/SAMPL6/tree/master/physical_properties): Information on what may comprise the distribution coefficient of the challenge, and previews of some of the potential compounds. + - [pKa challenge instructions](pKa_challenge_instructions.md): Detailed instructions on the pKa prediction component of the challenge. + - [log *P* challenge instructions](logP_challenge_instructions.md): Detailed instructions on the partition coefficient prediction component of SAMPL6 Part II. - SAMPLing challenge files for host-guest challenge: Input files for the host-guest component of the SAMPLing challenge, see [description](#sampling-challenge) below. - SAMPLing challenge files in alternate formats, along with energy validation data ## What will be in a future challenge -- Submission formats for logD prediction and SAMPLing challenge -- LogD challenge files and instructions (see description, below) +The SAMPL project was recently funded by the National Institutes of Health, for which we are very grateful. We will be updating our project roadmaps and timelines shortly and making them available to the community as soon as possible. ## Changes and Data Set Versions So Far: (all major versions available under [releases](https://github.com/MobleyLab/SAMPL6/releases) above) @@ -43,6 +46,7 @@ A special issue of JCAMD is being planned (see below) with a submission deadline - Version 1.10: Include the analysis of binding host-guest, pKa, and SAMPLing challenge, as well as microstate characterization of SM07 with NMR experiments. - Version 1.11: Includes NMR data for SM14, adds additional error analysis, paper figures, improves organization of repo, and clarifications of README and other information in various places. Also added Zenodo integration to trigger DOIs for releases. - Version 1.12: Update of the SAMPLing analysis. +- Version 1.13: SAMPL6 Part II - Instructions for log *P* challenge posted. ### Changes not yet in a release @@ -50,7 +54,7 @@ A special issue of JCAMD is being planned (see below) with a submission deadline ## Challenge Overview (This is reproduced from the [SAMPL6 Website](https://drugdesigndata.org/about/sampl6)) -SAMPL6 includes challenges based on aqueous host-guest binding data (binding free energies and, optionally, binding enthalpies) for three different host molecules; and on physical properties (distribution coefficients and possibly solubilities), for a set of fragment-like molecules. +SAMPL6 includes challenges based on aqueous host-guest binding data (binding free energies and, optionally, binding enthalpies) for three different host molecules; and on physical properties (pKas, partition coefficients), for a set of fragment-like molecules. The host-guest systems are useful to test simulation methods, force fields, and solvent models, in the context of binding, without posing the setup issues and computational burden of protein simulations. The physical properties offer efficient tests of force field accuracy when detailed simulations are used, and can also test pKa prediction methods, continuum solvation models, and knowledge-based prediction methods. SAMPL6 will also introduce a new challenge component, the “SAMPLing challenge”, in which computational methods will be evaluated on how efficiently their calculations approach well-converged reference results generated by the organizers. @@ -72,7 +76,7 @@ Both were developed in the laboratory of Dr. Bruce Gibb (Tulane U), who will pro The measurements are done in 10 mM sodium phosphate buffer at pH 11.7 ± 0.1, and T = 298 K. Host OA is described here: doi:10.1021/ja200633d; and host TEMOA is described here doi:10.1007/s10822-013-9690-2. There are also a number of papers from SAMPL4 and SAMPL5 which discuss calculations for these systems, as summarized, respectively, in doi:10.1007/s10822-014-9735-1 and doi:10.1007/s10822-016-9974-4. -Existing benchmark datasets based on these hosts also may be of interest for those preparing to tackle these new complexes: https://github.com/MobleyLab/benchmarksets; this ``perpetual'' review paper also provides a good introduction to the sampling and experimental issues which are known to be relevant in these systems. +Existing benchmark datasets based on these hosts also may be of interest for those preparing to tackle these new complexes: https://github.com/MobleyLab/benchmarksets; this ``perpetual`` review paper also provides a good introduction to the sampling and experimental issues which are known to be relevant in these systems. ### Cucubit[8]uril (CB8) binding of guests @@ -83,7 +87,9 @@ Background information on CB8 may be found in a number of publications, includin ### Physical properties Due to experimental issues, the upcoming SAMPL6 physical property challenge is being split into two phases. -The first phase, for SAMPL6, will focus on pKa prediction for the upcoming workshop. Then the pKa data for this challenge will be provided to participants and used as part of a second challenge centering on predicting distribution coefficients. +The first phase, for SAMPL6, focused on pKa prediction and culminated with a joint D3R/SAMPL Workshop in La Jolla, CA., Feb. 22-23, 2018. +The second part of the challenge, SAMLPL6 Part II, is centering on predicting partition coefficients of a subset of small molecules from SAMPL6 pKa challenge. +SAMPL6 Part II logP challenge will be discussed in joint D3R/SAMPL workshop in San Diego, Aug 22-23, 2019. #### pKa prediction This challenge consists of predicting microscopic and macroscopic pKas of 24 small organic molecules. @@ -103,29 +109,15 @@ Challenge submission due: Jan 23, 2018 Experimental pKa measurements were added to this repository after the pKa challenge deadline and can be found here: [physical_properties/pKa/experimental_data/](physical_properties/pKa/experimental_data/) -#### logD prediction -Distribution coefficients for about 25 fragment- and drug-like small molecules that resemble small molecule protein kinase inhibitors (or fragments thereof). - -logD prediction challenge will take place in early 2018, after SAMPL8 workshop. +#### log *P* prediction -Because the SAMPL5 logD challenge highlighted the difficulty in correctly predicting transfer free energies involving protonation states, we will provide participants with experimental pKa values for these compounds. -We will ask participants to predict distribution coefficients (logD) at a single pH and (as a separate challenge), provided the measurements can be completed in time, pH-dependent solubilities for these compounds. +This challenge consists of predicting the octanol-water partition coefficients (log *P*) of 11 small molecules that resemble fragments of small molecule protein kinase inhibitors. +Our aim is to evaluate how well current models can capture the transfer free energy of small molecules between different solvent environments through blind predictions. -The experimental data being measured include pKa values, measured by electrochemical and/or UV-metric titration; and pH-dependent distribution coefficients (logD) of one or both of the following types: -- water and cyclohexane (as in SAMPL5) -- water and octanol (new in SAMPL6) - -There is also a possibility that solubilities will be measured, using the CheqSol method. All of these measurements will be performed on Sirius T3 instruments from Sirius Analytical at Merck’s Rahway site. -The exact size of the dataset will depend on practical data collection throughput. -An initial batch of ~25 fragment-like compounds is currently being assayed, with the prospect for additional measurements performed subsequently. -Post-challenge follow-up experiments are possible and will be conducted as needed. -A preliminary list of compounds is now available in the `physical_properties` directory to give participants an idea of what types of compounds may be included, but this list is expected to change to some degree. -The final challenge will include logD and, if available, solubility prediction. - -Distribution coefficients were included in the SAMPL5 challenge (overview doi:10.1007/s10822-016-9954-8 and experiment doi:10.1007/s10822-016-9971-7; JCAMD special issue https://link.springer.com/journal/10822/30/11/page/1); in many cases, they were predicted as if they were partition coefficients, using solvation free energies in the relevant solvents. -The difference between distribution coefficients (logD, which reflects the transfer free energy at a given pH including the effects of accessing all equilibrium protonation states of the solute in each phase) and partition coefficients (logP, which reflects the free energy of transfer for the neutral form only) proved particularly important. -In some cases, other effects like the presence of small amount of water in cyclohexane may also have played a role. +Challenge start date: Nov 1, 2018 +Challenge submissions due: Mar 15, 2019 +Detailed instructions for the logP challenge can be found here: [logP_challenge_instructions.md](logP_challenge_instructions.md) ### SAMPLing challenge The purpose of the SAMPLing challenge component is to evaluate and compare the performance of different sampling methodologies in the context of free energy calculations of biomolecular systems. Participants are invited to compute the free energy of binding of few host-guest systems taken from the main SAMPL6 challenge. We will be running extremely long calculations with the provided input files in an attempt to obtain "gold standard" results, and then assess how well different methods approach/converge to these results. See [`SAMPLing_instructions.md`](SAMPLing_instructions.md) for more details. @@ -136,7 +128,7 @@ We expect that analysis of this challenge component will focus even more than us ## The SAMPL special issue -We have arranged for a SAMPL special issue to appear in the Journal of Computer-Aided Molecular Design, thanks to editor Terry Stouch. The submission deadline is **June 1, 2018**. +We have arranged for a SAMPL special issue to appear in the Journal of Computer-Aided Molecular Design, thanks to editor Terry Stouch. The submission deadline of first SAMPL6 special issue was **June 1, 2018**. David Mobley will serve as guest editor for the SAMPL6 special issue. Please submit on-time; the goal is to publish before the end of 2018. @@ -149,3 +141,6 @@ To submit: Some of the best reviewers of the challenges are those who participate and understand the nature of the papers. Fellow participants are most familiar with the topic and have a vested interest in moving the paper quickly, hence many/most of the reviewers will chosen from participants. 6) Please submit reviews (or your revisions) ASAP to help maintain our chosen publication dates. +A second special issue of SAMPL6 Part II log *P* prediction challenge will be organized targeting September 15, 2019, for paper submissions. +This will occur shortly after the workshop, so to allow people to prepare, a virtual workshop will be planned earlier in the year, on May 16, 2018, closer to the submission deadline. + diff --git a/images/P_and_pKa_equation_for_logP_experiments.jpg b/images/P_and_pKa_equation_for_logP_experiments.jpg new file mode 100644 index 00000000..85107cc0 Binary files /dev/null and b/images/P_and_pKa_equation_for_logP_experiments.jpg differ diff --git a/images/SAMPL6_logP_compounds.jpg b/images/SAMPL6_logP_compounds.jpg new file mode 100644 index 00000000..d377bad1 Binary files /dev/null and b/images/SAMPL6_logP_compounds.jpg differ diff --git a/images/logP_experiment_design_figure.jpg b/images/logP_experiment_design_figure.jpg new file mode 100644 index 00000000..5dc63fe6 Binary files /dev/null and b/images/logP_experiment_design_figure.jpg differ diff --git a/images/phenol_logP_figure.jpg b/images/phenol_logP_figure.jpg new file mode 100644 index 00000000..09b49146 Binary files /dev/null and b/images/phenol_logP_figure.jpg differ diff --git a/logP_challenge_instructions.md b/logP_challenge_instructions.md new file mode 100644 index 00000000..082f8b8f --- /dev/null +++ b/logP_challenge_instructions.md @@ -0,0 +1,286 @@ +# SAMPL6 log *P* Challenge Instructions + +SAMPL6 was originally announced as featuring a log *D* prediction challenge, but there were difficulties in the collection of experimental data as we explain in “Experimental Details” section below. +We were instead able to collect experimental neutral-compound log partition coefficients (log *P*) for a subset of the SAMPL6 pKa challenge compounds. +Thus, these form the basis of SAMPL6 Part II -- a log *P* prediction challenge commencing immediately. +We hope that the log *P* challenge will be useful in investigating sources of modeling errors that impact solvation, partition, and affinity predictions other than protonation state related errors that were prominent in SAMPL5 log *D* challenge. + +This challenge consists of predicting the octanol-water partition coefficients (log *P*) of 11 small molecules that resemble fragments of small molecule protein kinase inhibitors. +Our aim is to evaluate how well current models can capture the transfer free energy of small molecules between different solvent environments through blind predictions. + +log *P*oct/wat = log10 ( [unionized solute]octanol / [unionized solute]water ) + +Participants are encouraged to submit articles evaluating their methods to the coming special issue or section of the Journal of Computer-Aided Molecular Design special issue targeting September 2019. +The challenge will culminate with a joint D3R/SAMPL workshop. +The following subsections describe the molecules included in this challenge, the experimental conditions and measurements, the quantities to be predicted, and how prediction results must be submitted. + +## Challenge Timeline + +- Nov 1, 2018 - SAMPL6 Part II Challenge start date +- Mar 15, 2019 - Challenge submissions due +- Mar 18, 2019 - Experimental data release date +- May 16, 2019 - SAMPL6 log *P* challenge virtual workshop +- Aug 22-23, 2019 - Joint D3R/SAMPL workshop, San Diego +- Sep 15, 2019 - JCAMD special issue submissions due + +Your predictions must be uploaded on the [D3R SAMPL6 web-page](https://drugdesigndata.org/about/sampl6) by March 15th, 2019. +The experimental results will be released immediately after the challenge closes. + +# Motivation + +Distribution coefficients (log *D*) replaced hydration free energies in SAMPL5 challenge and provided great insight into the importance of modeling a variety of physical effects (overview doi:10.1007/s10822-016-9954-8 and experiment doi:10.1007/s10822-016-9971-7; JCAMD special issue https://link.springer.com/journal/10822/30/11/page/1). +log *D* values capture the same properties as hydration free energies, namely, solvation in the respective solvents. +In many SAMPL5 submissions, they were predicted as if they were partition coefficients (log *P*). +The difference between log *D* (which reflects the transfer free energy at a given pH including the effects of accessing all equilibrium protonation states of the solute in each phase) and log *P* (which reflects the free energy of transfer for the neutral form only) proved particularly important. +In some cases, other effects like the presence of a small amount of water in cyclohexane may also have played a role. + +Because the SAMPL5 log *D* challenge highlighted the difficulty in correctly predicting transfer free energies involving protonation states (the best methods with RMSE of 2.5 log units [1]), we aimed to isolate the protonation and partition prediction components into two different challenges in SAMPL6. +Participants are asked to predict the partition coefficient log *P* of the neutral species between octanol and water phases. + +Partition coefficient prediction as a model problem embodies important elements of the physical chemistry of protein-ligand binding affinity prediction, while making it far easier to probe the accuracy of computational tools used to model protein-ligand interactions and to identify and correct sources of error. +For physical modeling approaches, evaluation of partition coefficient predictions is a means of separating force field accuracy from sampling and protonation state modeling challenges. Protein-ligand binding equilibrium is like a partitioning between two environments: protein binding site and aqueous phase. +Methods that employ thermodynamic cycles, such as free energy calculations, can therefore employ similar strategies as they would for calculating binding affinities. +On the other hand, partition coefficient prediction omits the difficulties of conformational sampling of proteins and treatment of protonation states. + +We believe SAMPL6 logP challenge will benefit improvement of solvation, partition/distribution coefficient and affinity prediction methods, as well as other components of molecular modeling methods such as force fields, sampling algorithms, and prediction of prospective model inaccuracies. +One of the goals of this challenge is to encourage prediction of model uncertainties (an estimate of the inaccuracy with which your model predicts the physical property), since the ability to tell when methods will be successful or not would be very useful for increasing the application potential and impact of computational methods. + +## 11 small molecules are included in log *P* challenge + +![SAMPL6_logP_compounds.jpg](images/SAMPL6_logP_compounds.jpg) + +**Fig 1. SAMPL6 logP Challenge molecules.** These molecules are a subset of the SAMPL6 pKa Challenge set. + +The SAMPL6 log *P* prediction challenge is composed of a subset of kinase inhibitor fragment-like small molecules from SAMPL6 pKa challenge. We kept the Molecule IDs assigned to these molecules for the pKa challenge. +These 11 small molecules were selected due to their suitability for potentiometric log *P* measurements. +Six of them represent the 4-amino quinazoline scaffold. + +A list of SAMPL6 log *P* Challenge small molecules, isomeric SMILES, and molecule IDs can be found here: [`/physical_properties/logP/molecule_ID_and_SMILES.csv`](/physical_properties/logP/molecule_ID_and_SMILES.csv). +Counterions, where present in solid formulations (see Experimental Details section below), were included in canonical isomeric SMILES for the sake of completeness, although no significant effect is expected from the presence of chloride counterions as experiments were conducted in ionic-strength adjusted medium with KCl. + + +## Experimental details + +Experimental log *P* values were collected using potentiometric log *P* (pH-metric log *P*)[2] measurements with a [Sirius T3 instrument (Pion)](http://www.sirius-analytical.com/products/t3) by Mehtap Isik from the Chodera Lab at MSKCC with the support of the Preformulation Group, Pharmaceutical Sciences, MRL, Merck & Co., Inc, especially Dorothy Levorse, Timothy Rhodes, and Brad Sherborne. + +The pH-metric log *P* measurement method of the Sirius T3 instrument [3-6] is based on determining a lipophilicity profile directly from acid-base titrations in a dual-phase water-partition solvent system. +In this method, multiple potentiometric acid-base titrations are performed in the presence of different ratios of octanol and water to observe the ionization and partitioning behavior of the analyte. A +s the relative volume ratio of octanol to water changes, a shift in apparent pKa (poKa) is observed due to partitioning to the octanol phase. +Equations of partitioning and ionization are solved to determine the log *P* of the neutral and ionic species. +To use this method, aqueous pKa value(s) must be known and analytes must be sufficiently water soluble. + +Aqueous pKa values of log *P* challenge compounds were previously determined using UV-metric measurements with the Sirius T3, as described in [the SAMPL6 pKa challenge](physical_properties/pKa/). +These values were used as input for pH-metric log *P* measurements. +Unfortunately, only 11 of 24 compounds of pKa challenge set were found to be suitable for pH-metric log *P* measurements. + +Three independent replicates of log *P* measurements in 1-octanol and water biphasic systems were performed at 25°C. +Samples were prepared by weighing 1-3 mg of analyte in solid powder form into glass vials. +The weights of analytes were inputted to the analysis software. +The rest of the sample preparation was controlled by the automated titrator: addition of ionic-strength adjusted (ISA) water and partition solvent, mixing, and sonication. +ISA water is 0.15 M KCl solution which was used to keep ionic strength constant during the experiment. +Partition solvent is 1-octanol saturated with ISA water, which was prepared as a 5% ISA water-octanol mixture (by volume) and letting the mixture phases separate. +In some cases to help with kinetic solubility issues of the analytes, solid samples were predosed manually with 80-100 uL octanol before the addition of ISA water and partition solvent. + +![logP_experiment_design_figure.jpg](images/logP_experiment_design_figure.jpg) + +**Fig 2. Mean molecular charge profiles of pH-metric titrations for log *P* measurement of a monoprotic base [2].** +Green curve represents the predicted ionization profile in aqueous solution (without octanol) calculated based on experimental pKa. +Blue curves are titration curves shifted in the presence of different amounts of octanol. +pKa or poKa are determined as the pH value at which half-maximum point of mean molecular charge is reached. +Water-octanol volume ratios of three titrations need to be selected so that they lead to distinct poKa values for an accurate determination of log *P*. +**(A)** Modelled ionization profile of a good experiment with well separated poKa values. +**(B)** An experiment with overlapping poKa values. +It is necessary in case **(B)** to adjust the octanol-water ratios for better, more resolved log *P* measurements. + +For each replicate of log *P* measurement, three sequential automated acid-base titrations were performed at three different volume ratios of octanol and water, using 0.5 M KOH and HCl titrants while monitoring pH with a pH electrode. +Additional octanol volumes were dispensed before each titration to achieve target octanol-water ratios. +Experiments were designed so that the total volume in the analysis vial did not exceed 3 mL by the end of three titrations. + +When an ionizable substance is titrated in a two-phase system, the apparent pKa observed in the titration shifts due to differential partitioning of neutral and ionized species into the nonaqueous phase. +The poKa value is the apparent pKa in the presence of octanol and it is dependent on the ratio of the water and octanol phases. +The poKa shifts up with monoprotic acids and down with monoprotic bases. +The shift in poKa is directly proportional to the log *P* of the compound and the ratio of octanol to water. +For a monoprotic base, partition coefficient of neutral species (P0) relates to pKa and poKa as follows, where r is the volume ratio of nonaqueous phase to aqueous phase [2]: + +![P_and_pKa_equation_for_logP_experiments.jpg](images/P_and_pKa_equation_for_logP_experiments.jpg) + +Analysis of experimental data was performed with the Sirius T3 Refinement Software. +First, simulated titration curves were constructed using aqueous pKa values, predicted log *P* values, input analyte concentration, and volumes of aqueous and organic phases. +Collected experimental data points were used to refine the model parameters (logP of neutral species, log *P* of ionic species, analyte concentration factor, carbonate content, acidity error) to determine the log *P* values of neutral species and ions [5]. +pH-metric log *P* measurements have the potential to determine partition coefficient of the ions (log *P*1) in addition to logP of neutral species (log *P*0). +It was however very challenging to design experiments to capture log *P*1 values due to volumetric limitations and potentially large shifts that may move poKa values out of the measurable pH range (2-12). +Therefore, we designed the experiments to capture only the partition coefficient of neutral species (log *P*0) accurately. The SAMPL6 log *P* prediction challenge will only involve prediction of neutral species. +Experimental protocols were optimized iteratively by adjusting octanol-water ratios, analyte concentration, and pH interval of the titration. + +An example of pH-metric log *P* determination results is shown in **Figure 3** for phenol (which is not part of the prediction challenge). The report of phenol log *P* measurement can be found in [/physical_properties/logP/example_experimental_data](/physical_properties/logP/example_experimental_data) directory. + +![phenol_logP_figure.jpg](images/phenol_logP_figure.jpg) + +**Fig 3.** Illustration of octanol-water log *P* measurement of phenol (log *P*=1.49) using the pH-metric log *P* method of the Sirius T3. Since phenol is a monoprotic acid, octanol partitioning causes higher poKa values than aqueous pKa. +**(A)** Triangles represent experimental data points collected during the octanol-ISA water titrations and solid lines represent the ionization and partitioning model fit to the data. +The black line is the titration curve in aqueous media without octanol and based on the aqueous pKa. +Blue, red, and green triangles represent three sequential titrations with increasing logR (log10 of octanol to water volumetric ratio) that show shifted poKa values. +**(B)** Inspection of the logR profile aids experimental design to achieve 3 data points with well separated poKa values by adjusting the octanol-water ratios. + +We attempted measuring the log *P* for all 24 SAMPL6 pKa challenge compounds, but the pH-metric log *P* measurement method was suitable for only a subset of 11 molecules which were included in the study. +Potential factors limiting the log *P* measurement of more molecules were low water solubility within the pH range of titration, limitation of total sample volume that restricts range of achievable octanol and water ratios, poKa values shifting out of the measurable pH range of 2-12 (especially high acidic pKas and low basic pKas), and log *P* values out of the dynamic range of the experimental methodology. +We only included small molecules with high quality pH-metric log *P* measurements in this challenge. + +## Computational prediction methods + +You may use any method(s) you like to generate your predictions; e.g., molecular mechanics or quantum mechanics, MD with implicit or explicit solvent, QSPR, empirical logP prediction methods etc. + +## Possible factors to consider in your approach + +Partition coefficients are determined by the difference in solvation free energies of the relevant species in the different phases. +In fact, they can be estimated from gas-to-solvent transfer free energies into the different solvents. +However, it is important to note that the experimental reality may be more complicated for several reasons. + +The experiments are performed on phase-separated water and octanol. +The aqueous phase had 0.15 M KCl to achieve constant ionic strength during experiments. +After mixing, the water and octanol phases may no longer be pure water and octanol. +Please consider mutual solubility of water and octanol. +Water and/or salts may be found in the octanol phase. +Octanol may be found in the aqueous phase. +The mole fraction of water in octanol was measured as 0.2705 ± 0.0028 at 25°C [7]. + +Additionally, the solute can impact the distribution of water and octanol themselves. +For example, carboxylic acids and some other solutes strongly bind one or more water molecules even in the nonaqueous phase, at least in some cases [8]. +Dimerization or oligomerization of solute molecules in one or more of the phases may also impact results; for example, a polar molecule might dimerize in a nonpolar phase, resulting in stabilization in that phase relative to what would be expected based on the monomer’s transfer free energy [8] . + +Finally, the possibility of tautomerization should be considered. +log *P* measurements capture partition of neutral species which can consist of multiple tautomers with significant populations or the major tautomer may not be the one given in input file ([molecule_ID_and_SMILES.csv](/physical_properties/logP/molecule_ID_and_SMILES.csv)). +Shifts in tautomeric state populations on transferring between phases is also a possibility. + +We are not aware which, if any, of these potential complications are relevant for this competition. +We mention them only to ensure all participants are aware of them. + +## Instructions and submission template +- Participants must use the provided template file ([logP_prediction_template.csv](physical_properties/pKa/submission_template/logP_prediction_template.csv)) found in `physical_properties/pKa/submission_template/` directory to upload predictions to [the SAMPL website](https://drugdesigndata.org/about/sampl6). + +- Fill one template file for each approach to create a submission that contains predictions for all molecules with predicted using one method. You may submit predictions from multiple methods, but you should fill a separate template file for each different method. + +- You may report only 1 log *P* value for each molecule per method. + +- It is mandatory to submit predictions for all 11 molecules. Incomplete submissions will not be accepted. + +- Report log *P* values to two decimal places (e.g. 2.71). + +- Report the standard error of the mean (SEM) as a measure of statistical uncertainty (imprecision) for your method. log *P* SEM should capture variation of predicted values of the same method over repeated calculations. + +- Report the model uncertainty of your log *P* prediction --- the predicted accuracy of your method [1,9]. This is not a statistical uncertainty. Rather, the model uncertainty is an estimate of how well your predicted values are expected to agree with experimental values. For example, for classical simulation approaches based on force fields, this could measure how well you expect the force field will agree with experiment for this compound. The model uncertainty could be global or different for each molecule. For example, reference calculations in SAMPL5 log *D* challenge estimated the model uncertainty as the root mean squared error (RMSE) between predicted and experimental values for a set of molecules with published cyclohexane-water partition coefficients. + +- Lines beginning with a hash-tag (#) may be included as comments. These and blank lines will be ignored during analysis. + +- The file must contain the following four components in the following order: your predictions, a name for your computational protocol, a list of the major software packages used, prediction method category, and a long-form methods description. Each of these components must begin with a line containing only the corresponding keyword: `Predictions:`, `Name:`, `Software:`, `Category:`, and `Method:`, as illustrated in the example files. Example submission files can be found in [`physical_properties/logP/example_submission_file/`](physical_properties/logP/example_submission_file/) directory to illustrate expected format when filling submission templates. + +- For Method Category section please state if your prediction method can be better classified as a empirical modeling method, physical modeling method, mixed (both empirical and physical) or other, using the category labels `Empirical`, `Physical`, `Mixed`, or `Other`. Empirical models are prediction methods that are trained on experimental data, such as QSPR, machine learning models, artificial neural networks etc. Physical models are prediction methods that rely on the physical principles of the system such as molecular mechanics or quantum mechanics based methods to predict molecular properties. If your method takes advantage of both kinds of approaches please report it as “Mixed”. If these categories do not match your method, report as “Other”. If you choose “Mixed” or “Other” categories, please explain your decision in the beginning of Method Description section. + +- Names of the prediction files must have three sections separated by `-`: predicted property `logP`, and your name and must end with an integer indicating the number of prediction set. For example, if you want to submit one prediction, you would name it `logP-myname-1.csv`, where `myname` is arbitrary text of your choice. If you submit three prediction files, you would name them `logP-myname-1.csv`, `logP-myname-2.csv`, and `logP-myname-3.csv`. + +- Prediction files will be machine parsed, so correct formatting is essential. Files with the wrong format will not be accepted. + +## Evaluation strategy for computational logP predictions + +Predicted log *P* values and their statistical uncertainties will be directly compared to experimental octanol-water log *P* measurements. +We will evaluate methods using various error metrics including, RMSE, MAE, R2, linear regression slope etc. We will give priority to RMSE and MAE over correlation based statistics due to limited number of data points and dynamic range in this experimental data set. +We will evaluate model uncertainties in comparison to calculated RMSE between experimental and predicted values of each method to evaluate how successful each method was at estimating its inaccuracy. +QQ-plots of model uncertainties will be plotted to understand if model uncertainty was under or overestimated. +It is possible that we will also evaluate metrics such as weighted RMSE where predictions with low model uncertainties count more than those with high model uncertainties. + +## Submission of multiple predictions + +Some participants use SAMPL to help evaluate various computational methods. +To accommodate this, multiple prediction sets from a single research group or company are allowed, even for the same type of predictions if they are made by different methods. +If you would like to submit predictions from multiple methods, you should fill a separate submission template files for each different method. See "Uploading your predictions" section below for requirements on how to name submission files. + +## Uploading your predictions + +D3R is currently outfitting the SAMPL6 page with the ability to accept your uploaded predictions. As soon as this is ready, you may upload your predictions. If you want to upload predictions of more than one method, each must be uploaded as a separate file. Please use the template provided to create the submission files, as the predictions will be parsed and analyzed with automated scripts. Please include all predictions made with the same method in one file. + +**All submissions are required to contain logP predictions of all 11 compounds. Incomplete submissions - such as for a subset of compounds - will not be accepted.** + +## SAMPL6 Part II Workshops + +There will be two opportunities for participants to discuss their results. **SAMPL6 log *P* Challenge Virtual Workshop** will meet on **May 16, 2019**, for sharing methods and discussion of preliminary results. All participants are also invited to the third in-person **D3R and SAMPL Workshop** which is scheduled for **August 22-23, 2019**, in San Diego to discuss further findings and lessons-learned, as wells as D3R and SAMPL projects more broadly. Note that the workshop is right before the ACS National Meeting in San Diego with the theme of “Chemistry of Water” . + +## Files provided + +- `/physical_properties/logP/molecule_ID_and_SMILES.csv` - CSV file that indicates SAMPL6 logP challenge molecule IDs and isomeric SMILES. +- `/physical_properties/logP/submission_template/logP_prediction_template.csv` - An empty prediction submission template files. +- `/physical_properties/logP/example_submission_file/logP-MehtapIsikExampleFile-1.csv` - An example submission file filled with random values to illustrate expected format. +- `/physical_properties/logP/example_experimental_data/` - This directory contains the experimental report of pH-metric log *P* measurement of phenol with Sirius T3 as an example. + +## Problems, questions, and contact + +If you notice any issues with any of these files, please contact us via the GitHub issue tracker. +You are also strongly advised to both sign up for the SAMPL6 e-mail list via the D3R site and sign up for notifications on this GitHub repository in case we have updates. +Please feel free to contact us if you notice any errors in the information provided or have questions about SAMPL6; please use the issue tracker connected with this repository, or for specific questions about logP challenge, use the following email: [mehtap.isik@choderalab.org](mehtap.isik@choderalab.org). + +## References + +[1] Bannan, Caitlin C., Kalistyn H. Burley, Michael Chiu, Michael R. Shirts, Michael K. Gilson, and David L. Mobley. “Blind Prediction of Cyclohexane–water Distribution Coefficients from the SAMPL5 Challenge.” *Journal of Computer-Aided Molecular Design* 30, no. 11 (November 2016): 927–44. + +[2] Comer, John, and Kin Tam. Lipophilicity Profiles: Theory and Measurement. Wiley-VCH: Zürich, Switzerland, 2001. + +[3] “Sirius T3 User Manual, v1.1.” (Sirius Analytical Instruments Ltd, East Sussex, UK), 2008. + +[4] Avdeef, Alex. “PH-Metric Log P. Part 1. Difference Plots for Determining Ion-Pair Octanol-Water Partition Coefficients of Multiprotic Substances.” *Quantitative Structure-Activity Relationships* 11, no. 4 (1992): 510–17. + +[5] Avdeef, Alex. “pH-Metric Log P. II: Refinement of Partition Coefficients and Ionization Constants of Multiprotic Substances.” *Journal of Pharmaceutical Sciences* 82, no. 2 (1993): 183–90. + +[6] Slater, Bryan, Ann McCormack, Alex Avdeef, and John EA Comer. “Ph-Metric Log P. 4. Comparison of Partition Coefficients Determined by HPLC and Potentiometric Methods to Literature Values.” *Journal of Pharmaceutical Sciences* 83, no. 9 (1994): 1280–83. + +[7] Lang, Brian E. “Solubility of Water in Octan-1-Ol from (275 to 369) K.” *Journal of Chemical & Engineering Data* 57, no. 8 (August 9, 2012): 2221–26. https://doi.org/10.1021/je3001427. + +[8] Leo, A., Hansch, C., & Elkins, D. (1971). Partition coefficients and their uses. *Chemical Reviews* , 71 (6), 525–616. + +[9] Mobley, David L., Karisa L. Wymer, Nathan M. Lim, and J. Peter Guthrie. “Blind Prediction of Solvation Free Energies from the SAMPL4 Challenge.” *Journal of Computer-Aided Molecular Design* 28, no. 3 (March 2014): 135–50. https://doi.org/10.1007/s10822-014-9718-2. + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/physical_properties/README.md b/physical_properties/README.md index 84db934c..b7b2b585 100644 --- a/physical_properties/README.md +++ b/physical_properties/README.md @@ -13,12 +13,14 @@ Challenge submission due: Jan 23, 2018 Experimental pKa measurements were made available in this repository after the pKa challenge deadline and can be found here: [pKa/experimental_data/](pKa/experimental_data/) -## logD Challenge +## log *P* Challenge + +This challenge consists of predicting the octanol-water partition coefficients (log *P*) of 11 small molecules that resemble fragments of small molecule protein kinase inhibitors. Our aim is to evaluate how well current models can capture the transfer free energy of small molecules between different solvent environments through blind predictions. + +For detailed instructions for log *P* challenge: [SAMPL6/logP_challenge_instructions.md](/logP_challenge_instructions.md) + +Challenge start date: Nov 1, 2018 +Challenge submission due: Mar 15, 2019 -SAMPL6 Physical Property prediction challenge will include distribution coefficients prediction of kinase inhibitor fragment-like small molecules. -Currently Mehtap Isik from Dr. John Chodera's group is measuring experimental logD values, in collaboration with Merck's Preformulation Group at Rahway. -The decision on challenge timeframe will be made once the collection of experimental data is completed. -logD prediction challenge will most likely take place in early 2018, after SAMPL8 workshop. -This repo will be updated accordingly. diff --git a/physical_properties/logD/README.md b/physical_properties/logD/README.md deleted file mode 100644 index 89a11a48..00000000 --- a/physical_properties/logD/README.md +++ /dev/null @@ -1,22 +0,0 @@ -# Distribution Coefficient(logD) Prediction Challenge - -## Manifest -- `potential_molecules_for_logD_challenge.xlsx`: Table of potential molecules for logD challenge, that includes structures and SMILES strings. -- `potential_molecules_for_logD_challenge.pdf`: Table of potential molecules for logD challenge, that includes structures and SMILES strings. -- `potential_molecules_for_logD_challenge.csv`: CSV table of potential molecules for logD challenge, SMILES strings and other details like catalog numbers and molecular weight. - -## Potential molecules for logD challenge - -SAMPL6 Physical Property prediction challenge will include distribution coefficients prediction of kinase inhibitor fragment-like small molecules. -Currently Mehtap Isik from Dr. John Chodera's group is measuring experimental logD values, in collaboration with Merck's Preformulation Group at Rahway. - -14 compounds from the larger small molecule set, that are currently experimented on, are provided in `potential_molecules_for_logD_challenge.xlsx` as examples. -These should be regarded as potential compounds for logD challenge until experiments are finalized. -Future updates will be posted regarding final small molecule set for logD prediction challenge upon completion of experiments. - -The decision on logD challenge timeframe will be made once the collection of experimental data is completed. -logD prediction challenge will most likely take place in early 2018, after SAMPL8 workshop. -This repo will be updated accordingly. - - - diff --git a/physical_properties/logD/potential_molecules_for_logD_challenge.csv b/physical_properties/logD/potential_molecules_for_logD_challenge.csv deleted file mode 100644 index 3054fb83..00000000 --- a/physical_properties/logD/potential_molecules_for_logD_challenge.csv +++ /dev/null @@ -1 +0,0 @@ -MolWt,Supplier Name,Catalog Number,canonical isomeric SMILES,eMolecules ID 217.221,ChemDiv,5816-0042,c1cc2c(cc1O)c3c(o2)C(=O)NCCC3,6679830 289.255,ChemDiv,3232-0333,c1ccc2c(c1)c(ncn2)Nc3cccc(c3)C(F)(F)F,1327907 301.387,Enamine Screening Compounds,Z27474679,c1ccc(cc1)Cc2nnc(s2)NC(=O)c3cccs3,1228629 269.729,Enamine Screening Compounds,Z126957826,c1ccc2c(c1)c(ncn2)NCc3ccc(cc3)Cl,30719859 304.771,Enamine Screening Compounds,Z119335440,c1ccc(c(c1)NC(=O)c2ccc(o2)Cl)N3CCCCC3,18908671 328.163,Enamine Screening Compounds,Z28487401,c1cc2cccnc2c(c1)NC(=O)c3cc(cnc3)Br,18893169 235.284,Enamine Screening Compounds,Z57161635,c1ccc(cc1)CNc2c3ccccc3ncn2,1327878 293.317,Enamine Screening Compounds,Z57157353,Cc1ccc2c(c1)c(c(c(=O)[nH]2)CC(=O)O)c3ccccc3,1367649 287.744,Enamine Screening Compounds,Z220564816,COc1cccc(c1)Nc2c3ccccc3ncn2.Cl,1865544 311.358,Enamine Screening Compounds,Z69130143,c1ccc(cc1)C(=O)NCC(=O)Nc2nc3ccccc3s2,23354217 211.223,Maybridge,RJC00689,c1ccc(cc1)n2c3c(cn2)c(ncn3)N,719540 292.163,Maybridge,DP00818,c1ccc2c(c1)c(ncn2)Nc3cccc(c3)Cl.Cl,1859493 295.336,Maybridge,GK03474,Cc1cccc(c1)Nc2c3cc(c(cc3ncn2)OC)OC,5828805 319.284,Maybridge,RH00113,c1cc(ccc1c2nnc3n2nc(cc3)NC4CC4)C(F)(F)F,5784088 \ No newline at end of file diff --git a/physical_properties/logD/potential_molecules_for_logD_challenge.pdf b/physical_properties/logD/potential_molecules_for_logD_challenge.pdf deleted file mode 100644 index 3dbda8f6..00000000 Binary files a/physical_properties/logD/potential_molecules_for_logD_challenge.pdf and /dev/null differ diff --git a/physical_properties/logD/potential_molecules_for_logD_challenge.xlsx b/physical_properties/logD/potential_molecules_for_logD_challenge.xlsx deleted file mode 100644 index c2e2a71d..00000000 Binary files a/physical_properties/logD/potential_molecules_for_logD_challenge.xlsx and /dev/null differ diff --git a/physical_properties/logP/README.md b/physical_properties/logP/README.md new file mode 100644 index 00000000..b46c7ca5 --- /dev/null +++ b/physical_properties/logP/README.md @@ -0,0 +1,21 @@ +# SAMPL6 log *P* Prediction Challenge + +SAMPL6 was originally announced as featuring a log *D* prediction challenge, but there were difficulties in the collection of experimental data. +We were instead able to collect experimental neutral-compound log partition coefficients (log *P*) for a subset of the SAMPL6 pKa challenge compounds. +Thus, these form the basis of SAMPL6 Part II -- a log *P* prediction challenge commencing immediately. +We hope that the log *P* challenge will be useful for investigating sources of modeling errors that impact solvation, partition, and affinity predictions other than protonation state related errors that were prominent in SAMPL5 log *D* challenge. + +The SAMPL6 log *P* Challenge consists of predicting the octanol-water partition coefficients of 11 small molecules which are a subset of the SAMPL6 pKa challenge compounds and resemble fragments of small molecule protein kinase inhibitors. +Our aim is to evaluate how well current models can capture the transfer free energy of small molecules between different solvent environments through blind predictions. +For physical modeling approaches, this is a means of separating force field accuracy from sampling and protonation state modeling challenges. + +For detailed instructions for log *P* challenge: [SAMPL6/logP_challenge_instructions.md](/logP_challenge_instructions.md) + +Experimental log *P* measurements will be made available in this repository after the log *P* challenge deadline under `experimental_data/` directory. + +## Manifest + +- `molecule_ID_and_SMILES.csv` - CSV file that indicates SAMPL6 logP challenge molecule IDs and isomeric SMILES. +- `/submission_template/logP_prediction_template.csv` - An empty prediction submission template files. +- `/example_submission_file/logP-MehtapIsikExampleFile-1.csv` - An example submission file filled with random values to illustrate expected format. +- `/example_experimental_data/` 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section="true" advanced="true"><DisplayName>Titrant Pre-Dose</DisplayName></TitrantPreDoseHeader><TitrantPreDose advanced="true"><DisplayName>Titrant pre-dose</DisplayName><Value dt="string">None</Value><OptionalValues><Value dt="string">None</Value><Value dt="string">Acid Titrant</Value><Value dt="string">Base Titrant</Value></OptionalValues><Format>%s</Format></TitrantPreDose><TitrantPreDoseAcid advanced="true"><DisplayName>Acid titrant volume</DisplayName><Value dt="double">0</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">500</MaxValue><Units> mL</Units><Format>%.5f</Format><ValidityCondition><Equal><Setting>TitrantPreDose</Setting><Value>Acid Titrant</Value></Equal></ValidityCondition></TitrantPreDoseAcid><TitrantPreDoseBase advanced="true"><DisplayName>Base titrant volume</DisplayName><Value dt="double">0</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">500</MaxValue><Units> mL</Units><Format>%.5f</Format><ValidityCondition><Equal><Setting>TitrantPreDose</Setting><Value>Base Titrant</Value></Equal></ValidityCondition></TitrantPreDoseBase><TitrantPreDoseDelay advanced="true"><DisplayName>Allow to stand for</DisplayName><Value dt="integer">0</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><NotEqual><Setting>TitrantPreDose</Setting><Value>None</Value></NotEqual></ValidityCondition></TitrantPreDoseDelay><Medium section="true"><DisplayName>Assay Medium</DisplayName></Medium><WaterVolume correctable="true"><DisplayName>ISA water volume</DisplayName><Value dt="double">1</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">500</MaxValue><Units> mL</Units><Format>%.2f</Format></WaterVolume><ManualWater correctable="true" advanced="true"><DisplayName>Water added</DisplayName><Value dt="string">Automatic</Value><OptionalValues><Value dt="string">Automatic</Value><Value dt="string">Manual</Value><Value dt="string">Manual in advance</Value></OptionalValues><Format>%s</Format><ValidityCondition><NotEqual><Setting>WaterVolume</Setting><Value>0</Value></NotEqual></ValidityCondition></ManualWater><ManualWaterSalt correctable="true" advanced="true"><DisplayName>Salt used in ISA water</DisplayName><SpecialOptions>Salts</SpecialOptions><Value dt="string">KCl</Value><Format>%s</Format><ValidityCondition><NotEqual><Setting>ManualWater</Setting><Value>Automatic</Value></NotEqual></ValidityCondition><OptionalValueOverride/></ManualWaterSalt><ManualWaterConcentration correctable="true" advanced="true"><DisplayName>Concentration of ISA water</DisplayName><Value dt="double">0.15</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">25</MaxValue><Units> M</Units><Format>%.2f</Format><ValidityCondition><And><NotEqual><Setting>ManualWater</Setting><Value>Automatic</Value></NotEqual><NotEqual><Setting>ManualWaterSalt</Setting><Value>None</Value></NotEqual></And></ValidityCondition></ManualWaterConcentration><WaterAdditionStir advanced="true"><DisplayName>After water addition, stir for</DisplayName><Value dt="integer">5</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><Or><NotEqual><Setting>Sonicate</Setting><Value>Yes</Value></NotEqual><NotEqual><Setting>SonicatePhAdjust</Setting><Value>No</Value></NotEqual></Or></ValidityCondition></WaterAdditionStir><WaterAdditionStirSpeed advanced="true"><DisplayName>At a speed of</DisplayName><Value dt="integer">10</Value><MinValue dt="integer">-100</MinValue><MaxValue dt="integer">100</MaxValue><Units>%</Units><Format>%1d</Format><ValidityCondition><And><Or><NotEqual><Setting>Sonicate</Setting><Value>Yes</Value></NotEqual><NotEqual><Setting>SonicatePhAdjust</Setting><Value>No</Value></NotEqual></Or><NotEqual><Setting>WaterAdditionStir</Setting><Value>0</Value></NotEqual></And></ValidityCondition></WaterAdditionStirSpeed><PartitionType><DisplayName>Partition solvent type</DisplayName><SpecialOptions>PartitionSolvents</SpecialOptions><Value dt="string">Octanol</Value><Format>%s</Format><OptionalValueOverride/></PartitionType><PartitionVolume><DisplayName>Partition volume</DisplayName><Value dt="double">0.1</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">500</MaxValue><Units> mL</Units><Format>%.3f</Format></PartitionVolume><ManualPartition><DisplayName>Partition solvent added</DisplayName><Value dt="string">Automatic</Value><OptionalValues><Value dt="string">Automatic</Value><Value dt="string">Manual</Value><Value dt="string">Manual in advance</Value></OptionalValues><Format>%s</Format><ValidityCondition><GreaterThan><Setting>PartitionVolume</Setting><Value>0.0</Value></GreaterThan></ValidityCondition></ManualPartition><PartitionAdditionStir advanced="true"><DisplayName>After partition addition, stir for</DisplayName><Value dt="integer">1</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format></PartitionAdditionStir><SonicationTitle section="true" advanced="true"><DisplayName>Sample Sonication</DisplayName></SonicationTitle><Sonicate advanced="true"><DisplayName>Sonicate</DisplayName><Value dt="string">No</Value><OptionalValues><Value dt="string">No</Value><Value dt="string">Yes</Value></OptionalValues><Format>%s</Format></Sonicate><SonicatePhAdjust advanced="true"><DisplayName>Adjust pH for sonication</DisplayName><Value dt="string">No</Value><OptionalValues><Value dt="string">No</Value><Value dt="string">To start pH</Value><Value dt="string">To specific pH</Value></OptionalValues><Format>%s</Format><ValidityCondition><Equal><Setting>Sonicate</Setting><Value>Yes</Value></Equal></ValidityCondition></SonicatePhAdjust><SonicatePh advanced="true"><DisplayName>Sonication pH</DisplayName><Value dt="double">2</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">16</MaxValue><Format>%.3f</Format><ValidityCondition><And><Equal><Setting>Sonicate</Setting><Value>Yes</Value></Equal><Equal><Setting>SonicatePhAdjust</Setting><Value>To specific pH</Value></Equal></And></ValidityCondition></SonicatePh><SonicateTime advanced="true"><DisplayName>Sonicate for</DisplayName><Value dt="integer">300</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><Equal><Setting>Sonicate</Setting><Value>Yes</Value></Equal></ValidityCondition></SonicateTime><AfterSonicationStirTime advanced="true"><DisplayName>After sonication stir for</DisplayName><Value dt="integer">5</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><Equal><Setting>Sonicate</Setting><Value>Yes</Value></Equal></ValidityCondition></AfterSonicationStirTime><Dissolution section="true" advanced="true"><DisplayName>Sample Dissolution</DisplayName></Dissolution><DoDissolution advanced="true"><DisplayName>Perform a dissolution stage</DisplayName><Value dt="string">Yes</Value><OptionalValues><Value dt="string">No</Value><Value dt="string">Yes</Value></OptionalValues><Format>%s</Format></DoDissolution><DissolutionPhAdjust advanced="true"><DisplayName>Adjust and hold pH for dissolution</DisplayName><Value dt="string">To start pH</Value><OptionalValues><Value dt="string">No</Value><Value dt="string">To start pH</Value><Value dt="string">To specific pH</Value></OptionalValues><Format>%s</Format><ValidityCondition><Equal><Setting>DoDissolution</Setting><Value>Yes</Value></Equal></ValidityCondition></DissolutionPhAdjust><DissolutionPh advanced="true"><DisplayName>Dissolution pH</DisplayName><Value dt="double">2</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">16</MaxValue><Format>%.3f</Format><ValidityCondition><And><Equal><Setting>DoDissolution</Setting><Value>Yes</Value></Equal><Equal><Setting>DissolutionPhAdjust</Setting><Value>To specific pH</Value></Equal></And></ValidityCondition></DissolutionPh><SampleDissolveTime advanced="true"><DisplayName>Stir to dissolve for</DisplayName><Value dt="integer">120</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><Equal><Setting>DoDissolution</Setting><Value>Yes</Value></Equal></ValidityCondition></SampleDissolveTime><SampleDissolveStirSpeed advanced="true"><DisplayName>For dissolution, stir at</DisplayName><Value dt="integer">10</Value><MinValue dt="integer">-100</MinValue><MaxValue dt="integer">100</MaxValue><Units>%</Units><Format>%1d</Format><ValidityCondition><And><Or><Equal><Setting>DissolutionPhAdjust</Setting><Value>To specific pH</Value></Equal><GreaterThan><Setting>SampleDissolveTime</Setting><Value>0</Value></GreaterThan></Or><Equal><Setting>DoDissolution</Setting><Value>Yes</Value></Equal></And></ValidityCondition></SampleDissolveStirSpeed><CO2Purge section="true" advanced="true"><DisplayName>Carbonate purge</DisplayName></CO2Purge><CarbonatePurge advanced="true"><DisplayName>Perform a carbonate purge</DisplayName><Value dt="string">No</Value><OptionalValues><Value dt="string">No</Value><Value dt="string">Yes</Value></OptionalValues><Format>%s</Format></CarbonatePurge><CarbonatePurgePh advanced="true"><DisplayName>Purge pH</DisplayName><Value dt="double">3</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">14</MaxValue><Format>%.1f</Format><ValidityCondition><Equal><Setting>CarbonatePurge</Setting><Value>Yes</Value></Equal></ValidityCondition></CarbonatePurgePh><CarbonatePurgeStirSpeed advanced="true"><DisplayName>For purge, stir at</DisplayName><Value dt="integer">15</Value><MinValue dt="integer">-100</MinValue><MaxValue dt="integer">100</MaxValue><Units>%</Units><Format>%1d</Format><ValidityCondition><Equal><Setting>CarbonatePurge</Setting><Value>Yes</Value></Equal></ValidityCondition></CarbonatePurgeStirSpeed><CarbonatePurgeDelay advanced="true"><DisplayName>Purge delay</DisplayName><Value dt="integer">60</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">1000</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><Equal><Setting>CarbonatePurge</Setting><Value>Yes</Value></Equal></ValidityCondition></CarbonatePurgeDelay><DoRedissolution advanced="true"><DisplayName>Perform redissolution</DisplayName><Value dt="string">Yes</Value><OptionalValues><Value dt="string">No</Value><Value dt="string">Yes</Value></OptionalValues><Format>%s</Format><ValidityCondition><Equal><Setting>CarbonatePurge</Setting><Value>Yes</Value></Equal></ValidityCondition></DoRedissolution><RedissolutionPhAdjust advanced="true"><DisplayName>Adjust and hold pH for redissolution</DisplayName><Value dt="string">To start pH</Value><OptionalValues><Value dt="string">No</Value><Value dt="string">To start pH</Value><Value dt="string">To specific pH</Value></OptionalValues><Format>%s</Format><ValidityCondition><And><Equal><Setting>CarbonatePurge</Setting><Value>Yes</Value></Equal><Equal><Setting>DoRedissolution</Setting><Value>Yes</Value></Equal></And></ValidityCondition></RedissolutionPhAdjust><RedissolutionPh advanced="true"><DisplayName>Redissolution pH</DisplayName><Value dt="double">2</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">16</MaxValue><Format>%.3f</Format><ValidityCondition><And><Equal><Setting>CarbonatePurge</Setting><Value>Yes</Value></Equal><Equal><Setting>DoRedissolution</Setting><Value>Yes</Value></Equal><Equal><Setting>RedissolutionPhAdjust</Setting><Value>To specific pH</Value></Equal></And></ValidityCondition></RedissolutionPh><SampleRedissolveTime advanced="true"><DisplayName>Stir to redissolve for</DisplayName><Value dt="integer">60</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><And><Equal><Setting>CarbonatePurge</Setting><Value>Yes</Value></Equal><Equal><Setting>DoRedissolution</Setting><Value>Yes</Value></Equal></And></ValidityCondition></SampleRedissolveTime><SampleRedissolveStirSpeed advanced="true"><DisplayName>For redissolution, stir at</DisplayName><Value dt="integer">15</Value><MinValue dt="integer">-100</MinValue><MaxValue dt="integer">100</MaxValue><Units>%</Units><Format>%1d</Format><ValidityCondition><And><Equal><Setting>CarbonatePurge</Setting><Value>Yes</Value></Equal><Or><Equal><Setting>RedissolutionPhAdjust</Setting><Value>To specific pH</Value></Equal><GreaterThan><Setting>SampleRedissolveTime</Setting><Value>0</Value></GreaterThan></Or><Equal><Setting>DoRedissolution</Setting><Value>Yes</Value></Equal></And></ValidityCondition></SampleRedissolveStirSpeed><TemperatureControl section="true" advanced="true"><DisplayName>Temperature Control</DisplayName></TemperatureControl><WaitForTemperature advanced="true"><DisplayName>Wait for temperature</DisplayName><Value dt="string">Yes</Value><OptionalValues><Value dt="string">No</Value><Value dt="string">Yes</Value></OptionalValues><Format>%s</Format></WaitForTemperature><RequiredStartTemperature advanced="true"><DisplayName>Required start temperature</DisplayName><Value dt="double">25</Value><MinValue dt="double">10</MinValue><MaxValue dt="double">70</MaxValue><Units>°C</Units><Format>%.1f</Format><ValidityCondition><Equal><Setting>WaitForTemperature</Setting><Value>Yes</Value></Equal></ValidityCondition></RequiredStartTemperature><AcceptableTemperatureDeviation advanced="true"><DisplayName>Acceptable deviation</DisplayName><Value dt="double">0.5</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">5</MaxValue><Units>°C</Units><Format>%.1f</Format><ValidityCondition><Equal><Setting>WaitForTemperature</Setting><Value>Yes</Value></Equal></ValidityCondition></AcceptableTemperatureDeviation><WaitForTemperatureTime advanced="true"><DisplayName>Time to wait</DisplayName><Value dt="integer">60</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">1000</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><Equal><Setting>WaitForTemperature</Setting><Value>Yes</Value></Equal></ValidityCondition></WaitForTemperatureTime><TemperatureStirSpeed advanced="true"><DisplayName>Stir speed of</DisplayName><Value dt="integer">50</Value><MinValue dt="integer">-100</MinValue><MaxValue dt="integer">100</MaxValue><Units>%</Units><Format>%1d</Format><ValidityCondition><Equal><Setting>WaitForTemperature</Setting><Value>Yes</Value></Equal></ValidityCondition></TemperatureStirSpeed><Sweep1 section="true"><DisplayName>Titration 1</DisplayName></Sweep1><CosolventUsed correctable="true" advanced="true"><DisplayName>Cosolvent in use</DisplayName><Value dt="string">No</Value><OptionalValues><Value dt="string">No</Value><Value dt="string">Yes</Value></OptionalValues><Format>%s</Format><ValidityCondition><Equal><Setting>CosolventUsed</Setting><Value>Yes</Value></Equal></ValidityCondition></CosolventUsed><Direction1><DisplayName>Titrate from</DisplayName><Value dt="string">Low to high pH</Value><OptionalValues><Value dt="string">Low to high pH</Value><Value dt="string">High to low pH</Value></OptionalValues><Format>%s</Format></Direction1><PhAdjust advanced="true"><DisplayName>Adjust to start pH</DisplayName><Value dt="string">Yes</Value><OptionalValues><Value dt="string">No</Value><Value dt="string">Yes</Value></OptionalValues><Format>%s</Format></PhAdjust><PhAdjustStirPeriod1 advanced="true"><DisplayName>After pH adjust stir for</DisplayName><Value dt="integer">30</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><Equal><Setting>PhAdjust</Setting><Value>Yes</Value></Equal></ValidityCondition></PhAdjustStirPeriod1><PartitioningStirPeriod1 advanced="true"><DisplayName>Stir to allow partitioning for</DisplayName><Value dt="integer">15</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format></PartitioningStirPeriod1><PartitioningStirSpeed1 advanced="true"><DisplayName>Stirrer speed for partitioning</DisplayName><Value dt="integer">50</Value><MinValue dt="integer">-100</MinValue><MaxValue dt="integer">100</MaxValue><Units>%</Units><Format>%1d</Format></PartitioningStirSpeed1><Sweep2 section="true"><DisplayName>Titration 2</DisplayName><ValidityCondition><GreaterThan><Setting>NumberOfSweeps</Setting><Value>1</Value></GreaterThan></ValidityCondition></Sweep2><Direction2><DisplayName>Titrate from</DisplayName><Value dt="string">Low to high pH</Value><OptionalValues><Value dt="string">Low to high pH</Value><Value dt="string">High to low pH</Value></OptionalValues><Format>%s</Format><ValidityCondition><GreaterThan><Setting>NumberOfSweeps</Setting><Value>1</Value></GreaterThan></ValidityCondition></Direction2><AdditionalWaterSweeps1and2><DisplayName>Add additional water</DisplayName><Value dt="double">0</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">500</MaxValue><Units> mL</Units><Format>%.2f</Format><ValidityCondition><GreaterThan><Setting>NumberOfSweeps</Setting><Value>1</Value></GreaterThan></ValidityCondition></AdditionalWaterSweeps1and2><AdditionalWaterSweeps1and2Mode advanced="true"><DisplayName>Additional water added</DisplayName><Value dt="string">Automatic</Value><OptionalValues><Value dt="string">Automatic</Value><Value dt="string">Manual</Value></OptionalValues><Format>%s</Format><ValidityCondition><And><GreaterThan><Setting>NumberOfSweeps</Setting><Value>1</Value></GreaterThan><NotEqual><Setting>AdditionalWaterSweeps1and2</Setting><Value>0</Value></NotEqual></And></ValidityCondition></AdditionalWaterSweeps1and2Mode><AdditionalPartitionSweeps1and2><DisplayName>Additional partition solvent volume</DisplayName><Value dt="double">0.25</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">500</MaxValue><Units> mL</Units><Format>%.3f</Format><ValidityCondition><GreaterThan><Setting>NumberOfSweeps</Setting><Value>1</Value></GreaterThan></ValidityCondition></AdditionalPartitionSweeps1and2><AdditionalPartitionSweeps1and2Mode advanced="true"><DisplayName>Additional partition solvent added</DisplayName><Value dt="string">Automatic</Value><OptionalValues><Value dt="string">Automatic</Value><Value dt="string">Manual</Value></OptionalValues><Format>%s</Format><ValidityCondition><And><GreaterThan><Setting>NumberOfSweeps</Setting><Value>1</Value></GreaterThan><NotEqual><Setting>AdditionalPartitionSweeps1and2</Setting><Value>0</Value></NotEqual></And></ValidityCondition></AdditionalPartitionSweeps1and2Mode><PhAdjustStirPeriod2 advanced="true"><DisplayName>After pH adjust stir for</DisplayName><Value dt="integer">30</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><Or><And><Equal><Setting>Direction1</Setting><Value>Low to high pH</Value></Equal><Equal><Setting>Direction2</Setting><Value>Low to high pH</Value></Equal><GreaterThan><Setting>NumberOfSweeps</Setting><Value>1</Value></GreaterThan></And><And><Equal><Setting>Direction1</Setting><Value>High to low pH</Value></Equal><Equal><Setting>Direction2</Setting><Value>High to low pH</Value></Equal><GreaterThan><Setting>NumberOfSweeps</Setting><Value>1</Value></GreaterThan></And></Or></ValidityCondition></PhAdjustStirPeriod2><PartitioningStirPeriod2 advanced="true"><DisplayName>Stir to allow partitioning for</DisplayName><Value dt="integer">15</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><GreaterThan><Setting>NumberOfSweeps</Setting><Value>1</Value></GreaterThan></ValidityCondition></PartitioningStirPeriod2><PartitioningStirSpeed2 advanced="true"><DisplayName>Stirrer speed for partitioning</DisplayName><Value dt="integer">55</Value><MinValue dt="integer">-100</MinValue><MaxValue dt="integer">100</MaxValue><Units>%</Units><Format>%1d</Format><ValidityCondition><GreaterThan><Setting>NumberOfSweeps</Setting><Value>1</Value></GreaterThan></ValidityCondition></PartitioningStirSpeed2><Sweep3 section="true"><DisplayName>Titration 3</DisplayName><ValidityCondition><GreaterThan><Setting>NumberOfSweeps</Setting><Value>2</Value></GreaterThan></ValidityCondition></Sweep3><Direction3><DisplayName>Titrate from</DisplayName><Value dt="string">Low to high pH</Value><OptionalValues><Value dt="string">Low to high pH</Value><Value dt="string">High to low pH</Value></OptionalValues><Format>%s</Format><ValidityCondition><GreaterThan><Setting>NumberOfSweeps</Setting><Value>2</Value></GreaterThan></ValidityCondition></Direction3><AdditionalWaterSweeps2and3><DisplayName>Add additional water</DisplayName><Value dt="double">0</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">500</MaxValue><Units> mL</Units><Format>%.2f</Format><ValidityCondition><GreaterThan><Setting>NumberOfSweeps</Setting><Value>2</Value></GreaterThan></ValidityCondition></AdditionalWaterSweeps2and3><AdditionalWaterSweeps2and3Mode advanced="true"><DisplayName>Additional water added</DisplayName><Value dt="string">Automatic</Value><OptionalValues><Value dt="string">Automatic</Value><Value dt="string">Manual</Value></OptionalValues><Format>%s</Format><ValidityCondition><And><GreaterThan><Setting>NumberOfSweeps</Setting><Value>2</Value></GreaterThan><NotEqual><Setting>AdditionalWaterSweeps2and3</Setting><Value>0</Value></NotEqual></And></ValidityCondition></AdditionalWaterSweeps2and3Mode><AdditionalPartitionSweeps2and3><DisplayName>Additional partition solvent volume</DisplayName><Value dt="double">0.7</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">500</MaxValue><Units> mL</Units><Format>%.3f</Format><ValidityCondition><GreaterThan><Setting>NumberOfSweeps</Setting><Value>2</Value></GreaterThan></ValidityCondition></AdditionalPartitionSweeps2and3><AdditionalPartitionSweeps2and3Mode advanced="true"><DisplayName>Additional partition solvent added</DisplayName><Value dt="string">Automatic</Value><OptionalValues><Value dt="string">Automatic</Value><Value dt="string">Manual</Value></OptionalValues><Format>%s</Format><ValidityCondition><And><GreaterThan><Setting>NumberOfSweeps</Setting><Value>2</Value></GreaterThan><NotEqual><Setting>AdditionalPartitionSweeps2and3</Setting><Value>0</Value></NotEqual></And></ValidityCondition></AdditionalPartitionSweeps2and3Mode><PhAdjustStirPeriod3 advanced="true"><DisplayName>After pH adjust stir for</DisplayName><Value dt="integer">30</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><Or><And><Equal><Setting>Direction2</Setting><Value>Low to high pH</Value></Equal><Equal><Setting>Direction3</Setting><Value>Low to high pH</Value></Equal><GreaterThan><Setting>NumberOfSweeps</Setting><Value>2</Value></GreaterThan></And><And><Equal><Setting>Direction2</Setting><Value>High to low pH</Value></Equal><Equal><Setting>Direction3</Setting><Value>High to low pH</Value></Equal><GreaterThan><Setting>NumberOfSweeps</Setting><Value>2</Value></GreaterThan></And></Or></ValidityCondition></PhAdjustStirPeriod3><PartitioningStirPeriod3 advanced="true"><DisplayName>Stir to allow partitioning for</DisplayName><Value dt="integer">15</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format><ValidityCondition><GreaterThan><Setting>NumberOfSweeps</Setting><Value>2</Value></GreaterThan></ValidityCondition></PartitioningStirPeriod3><PartitioningStirSpeed3 advanced="true"><DisplayName>Stirrer speed for partitioning</DisplayName><Value dt="integer">60</Value><MinValue dt="integer">-100</MinValue><MaxValue dt="integer">100</MaxValue><Units>%</Units><Format>%1d</Format><ValidityCondition><GreaterThan><Setting>NumberOfSweeps</Setting><Value>2</Value></GreaterThan></ValidityCondition></PartitioningStirSpeed3><Stability section="true" advanced="true"><DisplayName>Data Point Stability</DisplayName></Stability><CollectionStirring advanced="true"><DisplayName>Stir during data point collection</DisplayName><Value dt="string">No</Value><OptionalValues><Value dt="string">Yes</Value><Value dt="string">No</Value></OptionalValues><Format>%s</Format></CollectionStirring><CollectionStirSpeed advanced="true"><DisplayName>For point collection, stir at</DisplayName><Value dt="integer">-20</Value><MinValue dt="integer">-100</MinValue><MaxValue dt="integer">100</MaxValue><Units>%</Units><Format>%1d</Format><ValidityCondition><Equal><Setting>CollectionStirring</Setting><Value>Yes</Value></Equal></ValidityCondition></CollectionStirSpeed><PointDelay advanced="true"><DisplayName>Delay before data point collection</DisplayName><Value dt="integer">0</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">600</MaxValue><Units> seconds</Units><Format>%1d</Format></PointDelay><AveragePoints advanced="true"><DisplayName>Number of points to average</DisplayName><Value dt="integer">20</Value><MinValue dt="integer">2</MinValue><MaxValue dt="integer">600</MaxValue><Units> points</Units><Format>%1d</Format></AveragePoints><PointInterval advanced="true"><DisplayName>Time interval between points</DisplayName><Value dt="double">0.5</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">30</MaxValue><Units> seconds</Units><Format>%.2f</Format></PointInterval><RequiredStdDev advanced="true"><DisplayName>Required maximum standard deviation</DisplayName><Value dt="double">0.001</Value><MinValue dt="double">0</MinValue><MaxValue dt="double">10</MaxValue><Units> dpH/dt</Units><Format>%.5f</Format></RequiredStdDev><StabilityTimeout advanced="true"><DisplayName>Stability timeout after</DisplayName><Value dt="integer">60</Value><MinValue dt="integer">0</MinValue><MaxValue dt="integer">5000</MaxValue><Units> seconds</Units><Format>%1d</Format></StabilityTimeout></Settings><AutoImport><FourPlus/><AcidConcentration/><BaseConcentration/></AutoImport><BuiltInAssay/><DefaultTitle>pH-metric medium logP</DefaultTitle></AssayTemplate><InstrumentSetup><Instrument><Owner>Merck</Owner><Id>T311053</Id><ConnectionInfo><Description>SiriusT3</Description><Id>T3UI9BIW</Id></ConnectionInfo><HardwareType>1</HardwareType><Autoloader><SerialNumber>T3AL1100237</SerialNumber><Installed>2015-11-10T14:34:13</Installed><Speed>1.3</Speed><AddressX>10</AddressX><AddressY>11</AddressY><AddressZ>12</AddressZ><AddressNorgrenIo>13</AddressNorgrenIo><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:45:18</WhenTaught><AutoloaderLogicalPosition><Group>RackB</Group><X>0</X><Y>7</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>17936</X><Y>62160</Y><Z>20154</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:41:12</WhenTaught><AutoloaderLogicalPosition><Group>Stage</Group><X>0</X><Y>0</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>56574</X><Y>79952</Y><Z>12156</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:42:20</WhenTaught><AutoloaderLogicalPosition><Group>Stage</Group><X>0</X><Y>1</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>56622</X><Y>72680</Y><Z>12076</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:42:53</WhenTaught><AutoloaderLogicalPosition><Group>Bath</Group><X>0</X><Y>0</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>35254</X><Y>77360</Y><Z>20244</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:44:02</WhenTaught><AutoloaderLogicalPosition><Group>Sponge</Group><X>0</X><Y>0</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>9542</X><Y>71688</Y><Z>14140</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:43:37</WhenTaught><AutoloaderLogicalPosition><Group>Sponge</Group><X>1</X><Y>0</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>9726</X><Y>76114</Y><Z>19364</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:46:41</WhenTaught><AutoloaderLogicalPosition><Group>RackB</Group><X>0</X><Y>0</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>17808</X><Y>34888</Y><Z>20178</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:47:55</WhenTaught><AutoloaderLogicalPosition><Group>RackD</Group><X>0</X><Y>7</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>17840</X><Y>27776</Y><Z>20158</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:49:10</WhenTaught><AutoloaderLogicalPosition><Group>RackD</Group><X>0</X><Y>0</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>17776</X><Y>608</Y><Z>20090</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:51:11</WhenTaught><AutoloaderLogicalPosition><Group>RackD</Group><X>5</X><Y>0</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>512</X><Y>600</Y><Z>20252</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:52:34</WhenTaught><AutoloaderLogicalPosition><Group>RackB</Group><X>5</X><Y>0</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>648</X><Y>34880</Y><Z>20140</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:53:45</WhenTaught><AutoloaderLogicalPosition><Group>RackA</Group><X>5</X><Y>0</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>26120</X><Y>34944</Y><Z>20202</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T14:55:01</WhenTaught><AutoloaderLogicalPosition><Group>RackC</Group><X>5</X><Y>0</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>26088</X><Y>672</Y><Z>20202</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T15:00:39</WhenTaught><AutoloaderLogicalPosition><Group>RackC</Group><X>0</X><Y>0</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>43216</X><Y>752</Y><Z>20106</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T15:01:58</WhenTaught><AutoloaderLogicalPosition><Group>RackC</Group><X>0</X><Y>7</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>43272</X><Y>28058</Y><Z>20018</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T15:03:01</WhenTaught><AutoloaderLogicalPosition><Group>RackA</Group><X>0</X><Y>0</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>43184</X><Y>35104</Y><Z>20170</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderTeachPosition><WhenTaught>2017-08-15T15:06:30</WhenTaught><AutoloaderLogicalPosition><Group>RackA</Group><X>0</X><Y>7</Y></AutoloaderLogicalPosition><AutoloaderPhysicalPosition><X>43400</X><Y>62272</Y><Z>20046</Z></AutoloaderPhysicalPosition></AutoloaderTeachPosition><AutoloaderFirmware><VersionAxisX>1.17 AI1DI2DO2 Stepper 2</VersionAxisX><VersionAxisY>1.17 AI1DI2DO2 Stepper 2</VersionAxisY><VersionAxisZ>1.17 AI1DI2DO2 Stepper 2</VersionAxisZ><VersionNorgrenIo>1.11 AI1DI0DO4 Norgren I/O</VersionNorgrenIo></AutoloaderFirmware></Autoloader><DispenserModule><SerialNumber>T3DM1100253</SerialNumber><Installed>2009-03-31T10:24:52</Installed><Dispenser><Slot>0</Slot><Installed>2009-03-31T10:25:05</Installed><Name>Water</Name><SpeedLoad>0.3</SpeedLoad><SpeedDispense>0.3</SpeedDispense><Address>1</Address><SyringeVolume>2.5</SyringeVolume><DispenserFirmware><Version>1.2.1(r2)</Version></DispenserFirmware><Titrant><ModuleId>0</ModuleId><Slot>0</Slot><Port>0</Port><Type>0</Type><Subtype>0</Subtype><Concentration>0.15</Concentration><Batch>10-10-2017</Batch><Installed>2017-11-08T16:33:30</Installed><InstalledVolume>500</InstalledVolume><CurrentVolume>225.428</CurrentVolume></Titrant></Dispenser><Dispenser><Slot>2</Slot><Installed>2009-03-31T10:25:11</Installed><Name>Acid</Name><SpeedLoad>1</SpeedLoad><SpeedDispense>1</SpeedDispense><Address>3</Address><SyringeVolume>0.5</SyringeVolume><DispenserFirmware><Version>1.2.1(r2)</Version></DispenserFirmware><Titrant><ModuleId>0</ModuleId><Slot>2</Slot><Port>0</Port><Type>1</Type><Subtype>0</Subtype><Concentration>0.5</Concentration><Batch>11-8-17</Batch><Installed>2017-11-08T16:32:21</Installed><InstalledVolume>400</InstalledVolume><CurrentVolume>354.904</CurrentVolume></Titrant></Dispenser><Dispenser><Slot>1</Slot><Installed>2009-03-31T10:25:21</Installed><Name>Base</Name><SpeedLoad>1</SpeedLoad><SpeedDispense>1</SpeedDispense><Address>2</Address><SyringeVolume>0.5</SyringeVolume><DispenserFirmware><Version>1.2.1(r2)</Version></DispenserFirmware><Titrant><ModuleId>0</ModuleId><Slot>1</Slot><Port>0</Port><Type>2</Type><Subtype>0</Subtype><Concentration>0.5</Concentration><Batch>09-22-17</Batch><Installed>2017-11-27T14:30:45</Installed><InstalledVolume>500</InstalledVolume><CurrentVolume>493.432</CurrentVolume></Titrant></Dispenser><Dispenser><Slot>5</Slot><Installed>2009-03-31T10:26:24</Installed><Name>Cosolvent</Name><SpeedLoad>0.3</SpeedLoad><SpeedDispense>0.3</SpeedDispense><Address>6</Address><SyringeVolume>2.5</SyringeVolume><DistributorSlot>4</DistributorSlot><DispenserFirmware><Version>1.2.1(r2)</Version></DispenserFirmware></Dispenser><Dispenser><Slot>3</Slot><Installed>2010-08-03T10:05:16</Installed><Name>Buffer</Name><SpeedLoad>1</SpeedLoad><SpeedDispense>1</SpeedDispense><Address>4</Address><SyringeVolume>0.5</SyringeVolume><DispenserFirmware><Version>1.2.1(r2)</Version></DispenserFirmware><Titrant><ModuleId>0</ModuleId><Slot>3</Slot><Port>0</Port><Type>4</Type><Subtype>0</Subtype><Concentration>0.01</Concentration><Batch/><Installed>2017-11-08T16:32:27</Installed><InstalledVolume>150</InstalledVolume><CurrentVolume>135.787</CurrentVolume></Titrant></Dispenser><Dispenser><Slot>6</Slot><Installed>2010-10-22T15:52:43</Installed><Name>Octanol</Name><SpeedLoad>1</SpeedLoad><SpeedDispense>1</SpeedDispense><Address>7</Address><SyringeVolume>0.5</SyringeVolume><DispenserFirmware><Version>1.2.1(r2)</Version></DispenserFirmware><Titrant><ModuleId>0</ModuleId><Slot>6</Slot><Port>0</Port><Type>5</Type><Subtype>0</Subtype><Concentration>0</Concentration><Batch>9-14-17</Batch><Installed>2017-10-13T12:46:59</Installed><InstalledVolume>200</InstalledVolume><CurrentVolume>153.422</CurrentVolume></Titrant></Dispenser><Distributor><Slot>4</Slot><Installed>2009-03-31T10:28:19</Installed><Name>Distribution Valve</Name><Speed>1</Speed><Address>5</Address><NumberOfPorts>6</NumberOfPorts><DistributorFirmware><Version>1.1.3</Version></DistributorFirmware><Titrants><Titrant><ModuleId>0</ModuleId><Slot>4</Slot><Port>0</Port><Type>3</Type><Subtype>0</Subtype><Concentration>0.15</Concentration><CosolventType>3</CosolventType><VolumeFraction>0.8</VolumeFraction><Batch>9-26-17</Batch><Installed>2017-11-16T14:31:07</Installed><InstalledVolume>250</InstalledVolume><CurrentVolume>185.807</CurrentVolume></Titrant><Titrant><ModuleId>0</ModuleId><Slot>4</Slot><Port>1</Port><Type>5</Type><Subtype>3</Subtype><Concentration>0</Concentration><Batch/><Installed>2017-10-19T19:11:05</Installed><InstalledVolume>250</InstalledVolume><CurrentVolume>250</CurrentVolume></Titrant><Titrant><ModuleId>0</ModuleId><Slot>4</Slot><Port>2</Port><Type>3</Type><Subtype>0</Subtype><Concentration>0.15</Concentration><CosolventType>8</CosolventType><VolumeFraction>0.5</VolumeFraction><Batch>10-30-17</Batch><Installed>2017-11-27T14:21:50</Installed><InstalledVolume>250</InstalledVolume><CurrentVolume>250</CurrentVolume></Titrant><Titrant><ModuleId>0</ModuleId><Slot>4</Slot><Port>3</Port><Type>5</Type><Subtype>5</Subtype><Concentration>0</Concentration><Batch>11-17-2017</Batch><Installed>2017-11-17T21:39:13</Installed><InstalledVolume>250</InstalledVolume><CurrentVolume>223.337</CurrentVolume></Titrant></Titrants></Distributor></DispenserModule><Spectrometer><Installed>2010-11-23T16:22:28</Installed><SerialNumber>072390</SerialNumber><DipProbeSerialNumber>11086</DipProbeSerialNumber><WavelengthCoefficient0>185.563</WavelengthCoefficient0><WavelengthCoefficient1>2.17439</WavelengthCoefficient1><WavelengthCoefficient2>-0.000285622</WavelengthCoefficient2><Spectrometer><SpectrometerId>0</SpectrometerId><SettleTime>15</SettleTime><HoldTime>60</HoldTime><InitialHold>1</InitialHold></Spectrometer><SpectrometerLamp><SpectrometerId>0</SpectrometerId><Installed>2010-11-23T16:22:28</Installed><SecondsOfUse>2036573</SecondsOfUse></SpectrometerLamp><SpectrometerCalibration><SpectrometerId>0</SpectrometerId><Timestamp>2017-11-08T18:14:37</Timestamp><IntegrationTime>10</IntegrationTime><NumSpectraToAverage>10</NumSpectraToAverage><MaximumIntensity>65535</MaximumIntensity><SecondsOfUse>1798754</SecondsOfUse><Spectrum size="256">2164 3458 6486 10980 15133 17559 19063 21582 26516 33782 40875 44090 42467 38812 36488 37009 40622 47011 54583 60221 61134 57493 52059 47483 44713 43835 44813 47507 51348 55105 56904 55363 50669 44380 38287 33419 29970 27866 26940 27079 28188 30111 32431 34543 35675 35331 33612 31100 28448 26161 24433 23252 22551 22244 22261 22599 23202 24035 25036 26072 26977 27614 27808 27483 26634 25348 23791 22140 20516 19004 17700 16587 15669 14912 14295 13806 13439 13168 13003 12935 12950 13062 13251 13543 13921 14234 14378 14422 14459 14494 14413 14154 13750 13398 12962 12324 11708 11274 10884 10473 10006 9577 9344 9128 8841 8648 8641 8637 8543 8620 8939 9193 9152 9015 8929 8854 8846 8862 8951 9347 9727 9824 9680 9458 9244 9109 9223 9420 9287 9104 9079 8785 7913 7072 6577 6343 6167 6048 6001 6583 8058 8460 7240 5926 5273 4863 4638 4585 4495 4331 4154 4004 3878 3784 3687 3583 3466 3344 3207 3132 3104 3069 3039 3080 3136 3182 3242 3322 3365 3366 3363 3362 3348 3346 3359 3385 3454 3561 3829 4541 5828 7382 8818 10155 11463 12840 13773 13607 12682 11658 10609 9766 9587 9618 9320 9056 9124 9129 8614 7888 7371 7073 6685 6062 5420 4943 4611 4272 3859 3458 3096 2799 2574 2408 2249 2087 1934 1824 1761 1811 2846 7321 12970 15622 12636 7539 3440 2027 1686 1606 1605 1602 1596 1588 1603 1652 1710 1761 1783 1773 1751 1725 1714 1699 1689 1675 1673 1693 1708 1727 1755 1778 1806 1823 1842 1801</Spectrum></SpectrometerCalibration></Spectrometer><Titrator><SerialNumber>T3TM1100153</SerialNumber><Installed>2009-03-31T10:24:17</Installed><Speed>0.8</Speed><AddressX>1</AddressX><AddressZ>2</AddressZ><AddressSiriusIo>1</AddressSiriusIo><AddressNorgrenIo>3</AddressNorgrenIo><TitratorTeachPosition><WhenTaught>2017-08-15T14:30:15</WhenTaught><TitratorLogicalPosition><X>10</X></TitratorLogicalPosition><TitratorPhysicalPosition><X>548</X><Z>28178</Z></TitratorPhysicalPosition></TitratorTeachPosition><TitratorTeachPosition><WhenTaught>2017-08-15T14:33:08</WhenTaught><TitratorLogicalPosition><X>9</X></TitratorLogicalPosition><TitratorPhysicalPosition><X>7298</X><Z>28156</Z></TitratorPhysicalPosition></TitratorTeachPosition><TitratorTeachPosition><WhenTaught>2017-08-15T14:32:25</WhenTaught><TitratorLogicalPosition><X>6</X></TitratorLogicalPosition><TitratorPhysicalPosition><X>26880</X><Z>28108</Z></TitratorPhysicalPosition></TitratorTeachPosition><TitratorTeachPosition><WhenTaught>2017-08-15T14:33:38</WhenTaught><TitratorLogicalPosition><X>5</X></TitratorLogicalPosition><TitratorPhysicalPosition><X>35504</X><Z>28508</Z></TitratorPhysicalPosition></TitratorTeachPosition><TitratorTeachPosition><WhenTaught>2017-08-15T14:34:13</WhenTaught><TitratorLogicalPosition><X>4</X></TitratorLogicalPosition><TitratorPhysicalPosition><X>45350</X><Z>28310</Z></TitratorPhysicalPosition></TitratorTeachPosition><TitratorTeachPosition><WhenTaught>2017-08-15T14:34:47</WhenTaught><TitratorLogicalPosition><X>3</X></TitratorLogicalPosition><TitratorPhysicalPosition><X>53984</X><Z>20734</Z></TitratorPhysicalPosition></TitratorTeachPosition><TitratorTeachPosition><WhenTaught>2017-08-15T14:35:28</WhenTaught><TitratorLogicalPosition><X>2</X></TitratorLogicalPosition><TitratorPhysicalPosition><X>60692</X><Z>28220</Z></TitratorPhysicalPosition></TitratorTeachPosition><TitratorTeachPosition><WhenTaught>2017-08-15T14:39:04</WhenTaught><TitratorLogicalPosition><X>1</X></TitratorLogicalPosition><TitratorPhysicalPosition><X>69298</X><Z>28274</Z></TitratorPhysicalPosition></TitratorTeachPosition><TitratorTeachPosition><WhenTaught>2017-08-15T14:37:28</WhenTaught><TitratorLogicalPosition><X>0</X></TitratorLogicalPosition><TitratorPhysicalPosition><X>76444</X><Z>28426</Z></TitratorPhysicalPosition></TitratorTeachPosition><Peltier version="2"><Installed>2010-08-05T11:35:13</Installed><Type>5R7-002</Type><ProportionalBand>7</ProportionalBand><IntegralValue>0.7</IntegralValue><DerivativeValue>0.07</DerivativeValue><ProcessValueOffset>0</ProcessValueOffset><ProbeProportionalBand>10</ProbeProportionalBand><ProbeIntegralValue>1</ProbeIntegralValue><ProbeDerivativeValue>0.1</ProbeDerivativeValue></Peltier><Turbidity><Installed>2009-03-31T10:24:45</Installed><LiftHeight>1200</LiftHeight></Turbidity><WashCalibration><WhenCalibrated>2017-08-15T15:51:57</WhenCalibrated><Period>2.886</Period><Volume>12</Volume></WashCalibration><SampleStage><TitratorId>0</TitratorId><StaticLiquid><StaticLiquidId>4</StaticLiquidId><TitratorId>0</TitratorId><LogicalPosition>4</LogicalPosition><Type>SolventWash</Type><CurrentUses>6</CurrentUses><LastRefreshed>2017-11-28T15:29:51</LastRefreshed><Batch/><Description>50% IPA:50% Water</Description></StaticLiquid><StaticLiquid><StaticLiquidId>5</StaticLiquidId><TitratorId>0</TitratorId><LogicalPosition>5</LogicalPosition><Type>SurfactantWash</Type><CurrentUses>1</CurrentUses><LastRefreshed>2017-11-28T15:29:54</LastRefreshed><Batch/><Description>0.5% Trition X-100 in H20</Description></StaticLiquid><StaticLiquid><StaticLiquidId>2</StaticLiquidId><TitratorId>0</TitratorId><LogicalPosition>6</LogicalPosition><Type>pH7Wash</Type><CurrentUses>4</CurrentUses><LastRefreshed>2017-11-28T15:29:57</LastRefreshed><Batch/><Description>pH7 Wash</Description></StaticLiquid><StaticLiquid><StaticLiquidId>3</StaticLiquidId><TitratorId>0</TitratorId><LogicalPosition>7</LogicalPosition><Type>pH7Buffer</Type><CurrentUses>0</CurrentUses><LastRefreshed>2017-11-28T15:30:05</LastRefreshed><Batch/><Description>pH 7</Description></StaticLiquid><StaticLiquid><StaticLiquidId>1</StaticLiquidId><TitratorId>0</TitratorId><LogicalPosition>10</LogicalPosition><Type>StorageSolution</Type><CurrentUses>0</CurrentUses><LastRefreshed>2017-11-28T15:31:10</LastRefreshed><Batch/><Description/></StaticLiquid></SampleStage><Wash><TitratorId>0</TitratorId><LimitedVolume/><CurrentVolume>9697.6</CurrentVolume><LastRefilled>2017-11-28T15:30:22</LastRefilled><Batch>11-28-17</Batch></Wash><Waste><TitratorId>0</TitratorId><LimitedVolume/><CurrentVolume>302.679</CurrentVolume><LastEmptied>2017-11-28T15:30:33</LastEmptied></Waste><Electrode><ElectrodeId>1</ElectrodeId><TitratorId>0</TitratorId><Installed>2017-08-15T14:21:54</Installed><Description>T3 Electrode</Description><SerialId>T3E0769</SerialId></Electrode><ElectrodeCalibration><ElectrodeId>1</ElectrodeId><Timestamp>2017-11-28T17:08:18</Timestamp><UsageCount>1</UsageCount><MeanPhMv>-4.51337</MeanPhMv><MeanTemperature>21.688</MeanTemperature><StandardDeviation>0.0120675</StandardDeviation><TimeTaken>9516</TimeTaken></ElectrodeCalibration><ElectrodeRefill><ElectrodeId>1</ElectrodeId><Timestamp>2017-11-27T14:15:10</Timestamp><Description>3M KCl</Description><Batch>KCL095</Batch></ElectrodeRefill><TitratorFirmware><VersionAxisX>1.17 AI1DI2DO2 Stepper 2</VersionAxisX><VersionAxisZ>1.17 AI1DI2DO2 Stepper 2</VersionAxisZ><VersionNorgrenIo>1.11 AI1DI0DO4 Norgren 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1.05</Volumes></DataVolumes></DataPoint><DataPoint><Id>101</Id><ElapsedTime>5693.51</ElapsedTime><DataT3><StirrerPercent>0</StirrerPercent><StirrerRpm>0</StirrerRpm><Ph>11.4596</Ph><Temperature>24.9142</Temperature><PhMv>-267.759</PhMv><TcMv>0</TcMv><CjCelcius>0</CjCelcius></DataT3><DataStability><PhGradient>0.0132969</PhGradient><CorrelationCoefficient>0.660876</CorrelationCoefficient><StandardDeviation>0.00080757</StandardDeviation><TimeBetweenPoints>0.5</TimeBetweenPoints><NumPointsUsed>20</NumPointsUsed><PhPoints size="39">11.45526 11.45404 11.4541 11.454 11.45452 11.45474 11.4544 11.45473 11.45477 11.45475 11.45491 11.455 11.45455 11.45531 11.45488 11.45541 11.45567 11.45551 11.45563 11.45913 11.45866 11.45875 11.45923 11.45897 11.45871 11.45899 11.45862 11.45845 11.45877 11.46016 11.46018 11.46085 11.45993 11.45997 11.4601 11.46038 11.46058 11.46056 11.46042</PhPoints></DataStability><DataVolumes><Volumes size="4">1 0.267027 0.309055 1.05</Volumes></DataVolumes></DataPoint><DataPoint><Id>102</Id><ElapsedTime>5738.64</ElapsedTime><DataT3><StirrerPercent>0</StirrerPercent><StirrerRpm>0</StirrerRpm><Ph>11.6493</Ph><Temperature>25.0122</Temperature><PhMv>-279.068</PhMv><TcMv>0</TcMv><CjCelcius>0</CjCelcius></DataT3><DataStability><PhGradient>0.00451169</PhGradient><CorrelationCoefficient>0.199418</CorrelationCoefficient><StandardDeviation>0.000498782</StandardDeviation><TimeBetweenPoints>0.5</TimeBetweenPoints><NumPointsUsed>20</NumPointsUsed><PhPoints size="20">11.65043 11.6481 11.64865 11.64858 11.64902 11.64927 11.6489 11.6493 11.64924 11.64904 11.64912 11.64939 11.64924 11.64971 11.64957 11.64923 11.64964 11.6497 11.64947 11.6497</PhPoints></DataStability><DataVolumes><Volumes size="4">1 0.267027 0.320649 1.05</Volumes></DataVolumes></DataPoint><DataPoint><Id>103</Id><ElapsedTime>5774.41</ElapsedTime><DataT3><StirrerPercent>0</StirrerPercent><StirrerRpm>0</StirrerRpm><Ph>11.8454</Ph><Temperature>24.9068</Temperature><PhMv>-290.572</PhMv><TcMv>0</TcMv><CjCelcius>0</CjCelcius></DataT3><DataStability><PhGradient>0.0159365</PhGradient><CorrelationCoefficient>0.678556</CorrelationCoefficient><StandardDeviation>0.000954725</StandardDeviation><TimeBetweenPoints>0.5</TimeBetweenPoints><NumPointsUsed>20</NumPointsUsed><PhPoints size="39">11.84098 11.83834 11.83843 11.83908 11.83859 11.83973 11.84023 11.83943 11.83916 11.83961 11.83945 11.8395 11.8402 11.84078 11.84022 11.84074 11.84073 11.84131 11.84127 11.84441 11.84418 11.84501 11.84481 11.84484 11.84529 11.84437 11.84441 11.84434 11.8439 11.846 11.84617 11.84584 11.84618 11.84616 11.8459 11.84663 11.84687 11.84649 11.84646</PhPoints></DataStability><DataVolumes><Volumes size="4">1 0.267027 0.335348 1.05</Volumes></DataVolumes></DataPoint><DataPoint><Id>104</Id><ElapsedTime>5819.72</ElapsedTime><DataT3><StirrerPercent>0</StirrerPercent><StirrerRpm>0</StirrerRpm><Ph>12.0369</Ph><Temperature>24.9983</Temperature><PhMv>-301.987</PhMv><TcMv>0</TcMv><CjCelcius>0</CjCelcius></DataT3><DataStability><PhGradient>0.0109853</PhGradient><CorrelationCoefficient>0.505319</CorrelationCoefficient><StandardDeviation>0.000762367</StandardDeviation><TimeBetweenPoints>0.5</TimeBetweenPoints><NumPointsUsed>20</NumPointsUsed><PhPoints size="20">12.03638 12.03654 12.03644 12.03694 12.03702 12.03559 12.03587 12.0371 12.03571 12.03633 12.03652 12.03679 12.03742 12.0368 12.0368 12.03789 12.03749 12.03778 12.0381 12.03828</PhPoints></DataStability><DataVolumes><Volumes size="4">1 0.267027 0.355644 1.05</Volumes></DataVolumes></DataPoint><AssayVolumesEvent><Id>105</Id><ElapsedTime>5838.58</ElapsedTime><AssayVolumes><WaterVolume>1</WaterVolume><AcidVolume>0.267027</AcidVolume><BaseVolume>0.355644</BaseVolume><CosolventVolume>0</CosolventVolume><PartitionVolume>1.05</PartitionVolume><BufferVolume>0</BufferVolume></AssayVolumes></AssayVolumesEvent><FinishTime>2017-11-28T18:45:47</FinishTime></RecordedEvents><ExperimentLog>[51] Air gap released for Acid (0.5 M HCl) +[1:01] Air gap released for Octanol +[1:47] Air gap created for Water (0.15 M KCl) +[1:47] Air gap created for Acid (0.5 M HCl) +[1:47] Air gap created for Base (0.5 M KOH) +[1:48] Air gap created for Octanol +[1:48] Air gap released for Water (0.15 M KCl) +[1:53] Titrator arm moved to Titration position +[1:53] Argon flow rate set to 100 +[1:53] Titration 1 of 3 +[1:53] Adding initial titrants +[1:53] Automatically add 1.00000 mL of water +[2:10] Dispensed 1.000000 mL of Water (0.15 M KCl) +[2:10] Stirrer speed set to 10 +[2:15] Automatically add 0.10000 mL of Octanol +[2:18] Air gap released for Octanol +[2:19] Dispensed 0.100000 mL of Octanol +[2:20] Initial pH = 5.36 +[2:20] Iterative adjust 5.36 -> 2.00 +[2:20] pH 5.36 -> 2.00 +[2:21] Air gap released for Acid (0.5 M HCl) +[2:22] Dispensed 0.025235 mL of Acid (0.5 M HCl) +[2:27] Holding pH 2.00 +[4:27] Stirrer speed set to 0 +[4:27] Stirrer speed set to 50 +[4:27] Iterative adjust 2.00 -> 2.00 +[5:12] Stirrer speed set to 0 +[5:22] Datapoint id 1 collected +[5:22] Stirrer speed set to 50 +[5:27] pH 2.02 -> 2.22 +[5:27] Using cautious pH adjust +[5:28] Air gap released for Base (0.5 M KOH) +[5:28] Dispensed 0.004563 mL of Base (0.5 M KOH) +[5:33] Stepping pH = 2.11 +[5:34] Dispensed 0.003481 mL of Base (0.5 M KOH) +[5:39] Stepping pH = 2.19 +[5:39] Dispensed 0.001058 mL of Base (0.5 M KOH) +[5:44] Stepping pH = 2.22 +[5:59] Stirrer speed set to 0 +[6:10] Datapoint id 2 collected +[6:10] Charge balance equation is out by 0.2% +[6:10] Stirrer speed set to 50 +[6:15] pH 2.22 -> 2.42 +[6:15] Using charge balance adjust +[6:15] Dispensed 0.005786 mL of Base (0.5 M KOH) +[6:35] Stirrer speed set to 0 +[6:54] Datapoint id 3 collected +[6:54] Charge balance equation is out by -11.7% +[6:54] Stirrer speed set to 50 +[6:59] pH 2.41 -> 2.61 +[6:59] Using charge balance adjust +[7:00] Dispensed 0.003692 mL of Base (0.5 M KOH) +[7:20] Stirrer speed set to 0 +[7:30] Datapoint id 4 collected +[7:30] Charge balance equation is out by -8.8% +[7:30] Stirrer speed set to 50 +[7:35] pH 2.61 -> 2.81 +[7:35] Using charge balance adjust +[7:35] Dispensed 0.002328 mL of Base (0.5 M KOH) +[7:55] Stirrer speed set to 0 +[8:09] Datapoint id 5 collected +[8:09] Charge balance equation is out by -25.4% +[8:09] Stirrer speed set to 50 +[8:14] pH 2.78 -> 2.98 +[8:14] Using cautious pH adjust +[8:14] Dispensed 0.000800 mL of Base (0.5 M KOH) +[8:19] Stepping pH = 2.85 +[8:19] Dispensed 0.000776 mL of Base (0.5 M KOH) +[8:24] Stepping pH = 2.97 +[8:39] Stirrer speed set to 0 +[8:55] Datapoint id 6 collected +[8:55] Charge balance equation is out by 0.7% +[8:55] Stirrer speed set to 50 +[9:01] pH 2.97 -> 3.17 +[9:01] Using charge balance adjust +[9:01] Dispensed 0.001011 mL of Base (0.5 M KOH) +[9:21] Stirrer speed set to 0 +[9:37] Datapoint id 7 collected +[9:37] Charge balance equation is out by 16.4% +[9:37] Stirrer speed set to 50 +[9:42] pH 3.22 -> 3.42 +[9:42] Using cautious pH adjust +[9:42] Dispensed 0.000282 mL of Base (0.5 M KOH) +[9:47] Stepping pH = 3.28 +[9:48] Dispensed 0.000329 mL of Base (0.5 M KOH) +[9:53] Stepping pH = 3.41 +[9:53] Dispensed 0.000024 mL of Base (0.5 M KOH) +[9:58] Stepping pH = 3.41 +[9:58] Dispensed 0.000071 mL of Base (0.5 M KOH) +[10:03] Stepping pH = 3.42 +[10:18] Stirrer speed set to 0 +[10:28] Datapoint id 8 collected +[10:28] Charge balance equation is out by -25.4% +[10:28] Stirrer speed set to 50 +[10:33] pH 3.42 -> 3.62 +[10:33] Using cautious pH adjust +[10:34] Dispensed 0.000188 mL of Base (0.5 M KOH) +[10:39] Stepping pH = 3.54 +[10:39] Dispensed 0.000094 mL of Base (0.5 M KOH) +[10:44] Stepping pH = 3.58 +[10:44] Dispensed 0.000047 mL of Base (0.5 M KOH) +[10:49] Stepping pH = 3.59 +[10:49] Dispensed 0.000118 mL of Base (0.5 M KOH) +[10:54] Stepping pH = 3.70 +[11:09] Stirrer speed set to 0 +[11:20] Datapoint id 9 collected +[11:20] Charge balance equation is out by -19.9% +[11:20] Stirrer speed set to 50 +[11:25] pH 3.69 -> 3.89 +[11:25] Using cautious pH adjust +[11:25] Dispensed 0.000094 mL of Base (0.5 M KOH) +[11:30] Stepping pH = 3.72 +[11:30] Dispensed 0.000212 mL of Base (0.5 M KOH) +[11:35] Stepping pH = 4.15 +[11:50] Stirrer speed set to 0 +[12:00] Datapoint id 10 collected +[12:00] Charge balance equation is out by -55.2% +[12:00] Stirrer speed set to 50 +[12:06] pH 4.13 -> 4.33 +[12:06] Using cautious pH adjust +[12:06] Dispensed 0.000047 mL of Base (0.5 M KOH) +[12:11] Stepping pH = 4.13 +[12:11] Dispensed 0.000188 mL of Base (0.5 M KOH) +[12:16] Stepping pH = 6.21 +[12:31] Stirrer speed set to 0 +[12:59] Datapoint id 11 collected +[12:59] Charge balance equation is out by -201.5% +[12:59] Stirrer speed set to 50 +[13:04] pH 5.93 -> 6.13 +[13:04] Using cautious pH adjust +[13:04] Dispensed 0.000024 mL of Base (0.5 M KOH) +[13:09] Stepping pH = 5.89 +[13:09] Dispensed 0.000071 mL of Base (0.5 M KOH) +[13:15] Stepping pH = 6.31 +[13:30] Stirrer speed set to 0 +[14:09] Datapoint id 12 collected +[14:09] Charge balance equation is out by -283.8% +[14:09] Stirrer speed set to 50 +[14:14] pH 6.09 -> 6.29 +[14:14] Using cautious pH adjust +[14:14] Dispensed 0.000024 mL of Base (0.5 M KOH) +[14:19] Stepping pH = 6.14 +[14:19] Dispensed 0.000024 mL of Base (0.5 M KOH) +[14:24] Stepping pH = 6.05 +[14:24] Dispensed 0.000165 mL of Base (0.5 M KOH) +[14:29] Stepping pH = 8.11 +[14:44] Stirrer speed set to 0 +[15:34] Datapoint id 13 collected +[15:34] Charge balance equation is out by -683.3% +[15:34] Stirrer speed set to 50 +[15:39] pH 7.95 -> 8.15 +[15:39] Using cautious pH adjust +[15:40] Dispensed 0.000047 mL of Base (0.5 M KOH) +[15:45] Stepping pH = 7.92 +[15:45] Dispensed 0.000235 mL of Base (0.5 M KOH) +[15:50] Stepping pH = 8.43 +[16:05] Stirrer speed set to 0 +[16:49] Datapoint id 14 collected +[16:49] Charge balance equation is out by -229.8% +[16:49] Stirrer speed set to 50 +[16:54] pH 8.37 -> 8.57 +[16:54] Using cautious pH adjust +[16:54] Dispensed 0.000094 mL of Base (0.5 M KOH) +[16:59] Stepping pH = 8.36 +[16:59] Dispensed 0.000541 mL of Base (0.5 M KOH) +[17:04] Stepping pH = 8.77 +[17:19] Stirrer speed set to 0 +[18:01] Datapoint id 15 collected +[18:01] Charge balance equation is out by -208.1% +[18:01] Stirrer speed set to 50 +[18:07] pH 8.74 -> 8.94 +[18:07] Using cautious pH adjust +[18:07] Dispensed 0.000235 mL of Base (0.5 M KOH) +[18:12] Stepping pH = 8.80 +[18:12] Dispensed 0.000329 mL of Base (0.5 M KOH) +[18:17] Stepping pH = 8.94 +[18:32] Stirrer speed set to 0 +[19:02] Datapoint id 16 collected +[19:02] Charge balance equation is out by -17.4% +[19:02] Stirrer speed set to 50 +[19:07] pH 8.92 -> 9.12 +[19:07] Using cautious pH adjust +[19:07] Dispensed 0.000353 mL of Base (0.5 M KOH) +[19:12] Stepping pH = 9.01 +[19:12] Dispensed 0.000306 mL of Base (0.5 M KOH) +[19:17] Stepping pH = 9.07 +[19:17] Dispensed 0.000165 mL of Base (0.5 M KOH) +[19:22] Stepping pH = 9.09 +[19:22] Dispensed 0.000235 mL of Base (0.5 M KOH) +[19:27] Stepping pH = 9.15 +[19:43] Stirrer speed set to 0 +[20:19] Datapoint id 17 collected +[20:19] Charge balance equation is out by -51.9% +[20:19] Stirrer speed set to 50 +[20:24] pH 9.13 -> 9.33 +[20:24] Using cautious pH adjust +[20:24] Dispensed 0.000541 mL of Base (0.5 M KOH) +[20:29] Stepping pH = 9.22 +[20:29] Dispensed 0.000470 mL of Base (0.5 M KOH) +[20:34] Stepping pH = 9.22 +[20:34] Dispensed 0.001435 mL of Base (0.5 M KOH) +[20:39] Stepping pH = 9.43 +[20:54] Stirrer speed set to 0 +[21:08] Datapoint id 18 collected +[21:08] Charge balance equation is out by -124.5% +[21:08] Stirrer speed set to 50 +[21:13] pH 9.42 -> 9.62 +[21:13] Using cautious pH adjust +[21:14] Dispensed 0.000988 mL of Base (0.5 M KOH) +[21:19] Stepping pH = 9.52 +[21:19] Dispensed 0.000729 mL of Base (0.5 M KOH) +[21:24] Stepping pH = 9.59 +[21:24] Dispensed 0.000282 mL of Base (0.5 M KOH) +[21:29] Stepping pH = 9.61 +[21:44] Stirrer speed set to 0 +[22:20] Datapoint id 19 collected +[22:20] Charge balance equation is out by -1.8% +[22:20] Stirrer speed set to 50 +[22:25] pH 9.61 -> 9.81 +[22:25] Using charge balance adjust +[22:25] Dispensed 0.002705 mL of Base (0.5 M KOH) +[22:46] Stirrer speed set to 0 +[23:01] Datapoint id 20 collected +[23:01] Charge balance equation is out by -6.9% +[23:01] Stirrer speed set to 50 +[23:06] pH 9.81 -> 10.01 +[23:06] Using charge balance adjust +[23:06] Dispensed 0.003692 mL of Base (0.5 M KOH) +[23:26] Stirrer speed set to 0 +[23:46] Datapoint id 21 collected +[23:46] Charge balance equation is out by -17.0% +[23:46] Stirrer speed set to 50 +[23:52] pH 9.99 -> 10.19 +[23:52] Using cautious pH adjust +[23:52] Dispensed 0.002305 mL of Base (0.5 M KOH) +[23:57] Stepping pH = 10.09 +[23:57] Dispensed 0.001834 mL of Base (0.5 M KOH) +[24:02] Stepping pH = 10.17 +[24:02] Dispensed 0.000470 mL of Base (0.5 M KOH) +[24:07] Stepping pH = 10.19 +[24:22] Stirrer speed set to 0 +[24:37] Datapoint id 22 collected +[24:37] Charge balance equation is out by 0.3% +[24:37] Stirrer speed set to 50 +[24:42] pH 10.19 -> 10.39 +[24:42] Using charge balance adjust +[24:43] Dispensed 0.005386 mL of Base (0.5 M KOH) +[25:03] Stirrer speed set to 0 +[25:13] Datapoint id 23 collected +[25:13] Charge balance equation is out by -22.7% +[25:13] Stirrer speed set to 50 +[25:18] pH 10.36 -> 10.56 +[25:18] Using cautious pH adjust +[25:19] Dispensed 0.002893 mL of Base (0.5 M KOH) +[25:24] Stepping pH = 10.46 +[25:24] Dispensed 0.001834 mL of Base (0.5 M KOH) +[25:29] Stepping pH = 10.53 +[25:29] Dispensed 0.000564 mL of Base (0.5 M KOH) +[25:34] Stepping pH = 10.55 +[25:49] Stirrer speed set to 0 +[26:06] Datapoint id 24 collected +[26:06] Charge balance equation is out by 8.7% +[26:06] Stirrer speed set to 50 +[26:11] pH 10.54 -> 10.74 +[26:11] Using charge balance adjust +[26:11] Dispensed 0.005833 mL of Base (0.5 M KOH) +[26:32] Stirrer speed set to 0 +[26:42] Datapoint id 25 collected +[26:42] Charge balance equation is out by -15.1% +[26:42] Stirrer speed set to 50 +[26:47] pH 10.73 -> 10.93 +[26:47] Using cautious pH adjust +[26:47] Dispensed 0.002775 mL of Base (0.5 M KOH) +[26:52] Stepping pH = 10.83 +[26:53] Dispensed 0.001740 mL of Base (0.5 M KOH) +[26:58] Stepping pH = 10.90 +[26:58] Dispensed 0.000682 mL of Base (0.5 M KOH) +[27:03] Stepping pH = 10.92 +[27:18] Stirrer speed set to 0 +[27:34] Datapoint id 26 collected +[27:34] Charge balance equation is out by 6.4% +[27:34] Stirrer speed set to 50 +[27:39] pH 10.91 -> 11.11 +[27:39] Using charge balance adjust +[27:39] Dispensed 0.005151 mL of Base (0.5 M KOH) +[27:59] Stirrer speed set to 0 +[28:10] Datapoint id 27 collected +[28:10] Charge balance equation is out by -18.3% +[28:10] Stirrer speed set to 50 +[28:15] pH 11.09 -> 11.29 +[28:15] Using cautious pH adjust +[28:15] Dispensed 0.002493 mL of Base (0.5 M KOH) +[28:20] Stepping pH = 11.19 +[28:20] Dispensed 0.001670 mL of Base (0.5 M KOH) +[28:26] Stepping pH = 11.26 +[28:26] Dispensed 0.000729 mL of Base (0.5 M KOH) +[28:31] Stepping pH = 11.28 +[28:46] Stirrer speed set to 0 +[28:56] Datapoint id 28 collected +[28:56] Charge balance equation is out by 2.0% +[28:56] Stirrer speed set to 50 +[29:01] pH 11.28 -> 11.48 +[29:01] Using charge balance adjust +[29:02] Dispensed 0.005268 mL of Base (0.5 M KOH) +[29:22] Stirrer speed set to 0 +[29:54] Datapoint id 29 collected +[29:54] Charge balance equation is out by -18.6% +[29:54] Stirrer speed set to 50 +[29:59] pH 11.46 -> 11.66 +[29:59] Using cautious pH adjust +[29:59] Dispensed 0.003151 mL of Base (0.5 M KOH) +[30:04] Stepping pH = 11.57 +[30:04] Dispensed 0.002234 mL of Base (0.5 M KOH) +[30:09] Stepping pH = 11.63 +[30:09] Dispensed 0.000964 mL of Base (0.5 M KOH) +[30:15] Stepping pH = 11.64 +[30:15] Dispensed 0.000753 mL of Base (0.5 M KOH) +[30:20] Stepping pH = 11.66 +[30:35] Stirrer speed set to 0 +[30:45] Datapoint id 30 collected +[30:45] Charge balance equation is out by -13.4% +[30:45] Stirrer speed set to 50 +[30:50] pH 11.66 -> 11.86 +[30:50] Using charge balance adjust +[30:51] Dispensed 0.008678 mL of Base (0.5 M KOH) +[31:11] Stirrer speed set to 0 +[32:02] Datapoint id 31 collected +[32:02] Charge balance equation is out by -25.9% +[32:02] Stirrer speed set to 50 +[32:07] pH 11.84 -> 12.04 +[32:07] Using cautious pH adjust +[32:07] Dispensed 0.006326 mL of Base (0.5 M KOH) +[32:12] Stepping pH = 11.96 +[32:13] Dispensed 0.004233 mL of Base (0.5 M KOH) +[32:18] Stepping pH = 12.01 +[32:33] Stirrer speed set to 0 +[33:07] Datapoint id 32 collected +[33:07] Charge balance equation is out by 15.8% +[33:07] Stirrer speed set to 50 +[33:12] pH 12.01 -> 12.05 +[33:12] Using cautious pH adjust +[33:27] Stirrer speed set to 0 +[33:37] Datapoint id 33 collected +[33:37] Charge balance equation is out by 100.0% +[33:37] Titration 2 of 3 +[33:37] Adding initial titrants +[33:37] Automatically add 0.25000 mL of Octanol +[33:43] Dispensed 0.250000 mL of Octanol +[33:43] Stirrer speed set to 10 +[33:44] Stirrer speed set to 55 +[33:44] Iterative adjust 12.01 -> 2.00 +[33:44] pH 12.01 -> 2.00 +[33:47] Dispensed 0.100000 mL of Acid (0.5 M HCl) +[33:52] pH 2.26 -> 2.00 +[33:52] Dispensed 0.014158 mL of Acid (0.5 M HCl) +[34:43] Stirrer speed set to 0 +[35:08] Datapoint id 34 collected +[35:08] Stirrer speed set to 55 +[35:13] pH 1.99 -> 2.19 +[35:13] Using cautious pH adjust +[35:13] Dispensed 0.005997 mL of Base (0.5 M KOH) +[35:18] Stepping pH = 2.08 +[35:18] Dispensed 0.004398 mL of Base (0.5 M KOH) +[35:23] Stepping pH = 2.16 +[35:23] Dispensed 0.001388 mL of Base (0.5 M KOH) +[35:29] Stepping pH = 2.19 +[35:44] Stirrer speed set to 0 +[36:03] Datapoint id 35 collected +[36:03] Charge balance equation is out by 1.8% +[36:03] Stirrer speed set to 55 +[36:08] pH 2.19 -> 2.39 +[36:08] Using charge balance adjust +[36:08] Dispensed 0.007502 mL of Base (0.5 M KOH) +[36:28] Stirrer speed set to 0 +[36:50] Datapoint id 36 collected +[36:50] Charge balance equation is out by -8.4% +[36:50] Stirrer speed set to 55 +[36:55] pH 2.40 -> 2.60 +[36:55] Using charge balance adjust +[36:55] Dispensed 0.004657 mL of Base (0.5 M KOH) +[37:15] Stirrer speed set to 0 +[37:37] Datapoint id 37 collected +[37:37] Charge balance equation is out by -7.1% +[37:37] Stirrer speed set to 55 +[37:42] pH 2.60 -> 2.80 +[37:42] Using charge balance adjust +[37:42] Dispensed 0.002916 mL of Base (0.5 M KOH) +[38:02] Stirrer speed set to 0 +[38:25] Datapoint id 38 collected +[38:25] Charge balance equation is out by -29.8% +[38:25] Stirrer speed set to 55 +[38:30] pH 2.76 -> 2.96 +[38:30] Using cautious pH adjust +[38:30] Dispensed 0.001011 mL of Base (0.5 M KOH) +[38:35] Stepping pH = 2.85 +[38:35] Dispensed 0.000776 mL of Base (0.5 M KOH) +[38:40] Stepping pH = 2.94 +[38:40] Dispensed 0.000212 mL of Base (0.5 M KOH) +[38:45] Stepping pH = 2.95 +[38:45] Dispensed 0.000094 mL of Base (0.5 M KOH) +[38:51] Stepping pH = 2.96 +[39:06] Stirrer speed set to 0 +[39:27] Datapoint id 39 collected +[39:27] Charge balance equation is out by -3.1% +[39:27] Stirrer speed set to 55 +[39:32] pH 2.96 -> 3.16 +[39:32] Using charge balance adjust +[39:32] Dispensed 0.001270 mL of Base (0.5 M KOH) +[39:52] Stirrer speed set to 0 +[40:14] Datapoint id 40 collected +[40:14] Charge balance equation is out by 23.6% +[40:14] Stirrer speed set to 55 +[40:19] pH 3.23 -> 3.43 +[40:19] Using cautious pH adjust +[40:20] Dispensed 0.000353 mL of Base (0.5 M KOH) +[40:25] Stepping pH = 3.33 +[40:25] Dispensed 0.000212 mL of Base (0.5 M KOH) +[40:30] Stepping pH = 3.40 +[40:30] Dispensed 0.000094 mL of Base (0.5 M KOH) +[40:35] Stepping pH = 3.40 +[40:35] Dispensed 0.000118 mL of Base (0.5 M KOH) +[40:40] Stepping pH = 3.45 +[40:55] Stirrer speed set to 0 +[41:18] Datapoint id 41 collected +[41:18] Charge balance equation is out by -12.7% +[41:18] Stirrer speed set to 55 +[41:23] pH 3.46 -> 3.66 +[41:23] Using charge balance adjust +[41:23] Dispensed 0.000400 mL of Base (0.5 M KOH) +[41:43] Stirrer speed set to 0 +[42:04] Datapoint id 42 collected +[42:04] Charge balance equation is out by 1.9% +[42:04] Stirrer speed set to 55 +[42:10] pH 3.69 -> 3.89 +[42:10] Using charge balance adjust +[42:10] Dispensed 0.000235 mL of Base (0.5 M KOH) +[42:30] Stirrer speed set to 0 +[42:51] Datapoint id 43 collected +[42:51] Charge balance equation is out by -20.6% +[42:51] Stirrer speed set to 55 +[42:56] pH 3.88 -> 4.08 +[42:56] Using cautious pH adjust +[42:56] Dispensed 0.000071 mL of Base (0.5 M KOH) +[43:01] Stepping pH = 3.88 +[43:01] Dispensed 0.000235 mL of Base (0.5 M KOH) +[43:06] Stepping pH = 4.34 +[43:21] Stirrer speed set to 0 +[43:44] Datapoint id 44 collected +[43:44] Charge balance equation is out by -98.2% +[43:44] Stirrer speed set to 55 +[43:49] pH 4.36 -> 4.56 +[43:49] Using cautious pH adjust +[43:49] Dispensed 0.000024 mL of Base (0.5 M KOH) +[43:54] Stepping pH = 4.32 +[43:54] Dispensed 0.000165 mL of Base (0.5 M KOH) +[43:59] Stepping pH = 4.60 +[44:14] Stirrer speed set to 0 +[44:34] Datapoint id 45 collected +[44:34] Charge balance equation is out by -275.9% +[44:34] Stirrer speed set to 55 +[44:39] pH 4.55 -> 4.75 +[44:39] Using cautious pH adjust +[44:39] Dispensed 0.000024 mL of Base (0.5 M KOH) +[44:44] Stepping pH = 4.52 +[44:44] Dispensed 0.000094 mL of Base (0.5 M KOH) +[44:49] Stepping pH = 4.95 +[45:04] Stirrer speed set to 0 +[45:28] Datapoint id 46 collected +[45:28] Charge balance equation is out by -248.3% +[45:28] Stirrer speed set to 55 +[45:33] pH 4.90 -> 5.10 +[45:33] Using cautious pH adjust +[45:33] Dispensed 0.000024 mL of Base (0.5 M KOH) +[45:38] Stepping pH = 4.89 +[45:38] Dispensed 0.000047 mL of Base (0.5 M KOH) +[45:43] Stepping pH = 5.45 +[45:58] Stirrer speed set to 0 +[46:58] Datapoint id 47 collected +[46:58] Charge balance equation is out by -276.7% +[46:58] Stirrer speed set to 55 +[47:03] pH 5.92 -> 6.12 +[47:03] Using cautious pH adjust +[47:03] Dispensed 0.000024 mL of Base (0.5 M KOH) +[47:08] Stepping pH = 5.84 +[47:09] Dispensed 0.000071 mL of Base (0.5 M KOH) +[47:14] Stepping pH = 7.06 +[47:29] Stirrer speed set to 0 +[48:29] Datapoint id 48 collected +[48:29] Charge balance equation is out by -318.0% +[48:29] Stirrer speed set to 55 +[48:34] pH 6.90 -> 7.10 +[48:34] Using cautious pH adjust +[48:34] Dispensed 0.000024 mL of Base (0.5 M KOH) +[48:39] Stepping pH = 7.09 +[48:39] Dispensed 0.000024 mL of Base (0.5 M KOH) +[48:44] Stepping pH = 7.44 +[48:59] Stirrer speed set to 0 +[49:59] Datapoint id 49 collected +[49:59] Charge balance equation is out by -63.6% +[49:59] Stirrer speed set to 55 +[50:04] pH 7.39 -> 7.59 +[50:04] Using cautious pH adjust +[50:04] Dispensed 0.000024 mL of Base (0.5 M KOH) +[50:09] Stepping pH = 7.48 +[50:09] Dispensed 0.000024 mL of Base (0.5 M KOH) +[50:14] Stepping pH = 7.66 +[50:29] Stirrer speed set to 0 +[51:29] Datapoint id 50 collected +[51:29] Charge balance equation is out by -101.6% +[51:29] Stirrer speed set to 55 +[51:35] pH 7.16 -> 7.36 +[51:35] Using cautious pH adjust +[51:35] Dispensed 0.000024 mL of Base (0.5 M KOH) +[51:40] Stepping pH = 7.10 +[51:40] Dispensed 0.000071 mL of Base (0.5 M KOH) +[51:45] Stepping pH = 7.86 +[52:00] Stirrer speed set to 0 +[52:59] Datapoint id 51 collected +[52:59] Charge balance equation is out by -323.1% +[52:59] Stirrer speed set to 55 +[53:04] pH 7.64 -> 7.84 +[53:04] Using cautious pH adjust +[53:04] Dispensed 0.000024 mL of Base (0.5 M KOH) +[53:09] Stepping pH = 7.57 +[53:09] Dispensed 0.000071 mL of Base (0.5 M KOH) +[53:14] Stepping pH = 7.98 +[53:29] Stirrer speed set to 0 +[54:22] Datapoint id 52 collected +[54:22] Charge balance equation is out by -313.9% +[54:22] Stirrer speed set to 55 +[54:27] pH 7.88 -> 8.08 +[54:27] Using cautious pH adjust +[54:27] Dispensed 0.000024 mL of Base (0.5 M KOH) +[54:32] Stepping pH = 7.91 +[54:32] Dispensed 0.000047 mL of Base (0.5 M KOH) +[54:37] Stepping pH = 8.12 +[54:52] Stirrer speed set to 0 +[55:35] Datapoint id 53 collected +[55:35] Charge balance equation is out by -67.4% +[55:35] Stirrer speed set to 55 +[55:40] pH 8.18 -> 8.38 +[55:40] Using cautious pH adjust +[55:40] Dispensed 0.000024 mL of Base (0.5 M KOH) +[55:45] Stepping pH = 8.12 +[55:45] Dispensed 0.000188 mL of Base (0.5 M KOH) +[55:50] Stepping pH = 8.70 +[56:05] Stirrer speed set to 0 +[56:37] Datapoint id 54 collected +[56:37] Charge balance equation is out by -253.9% +[56:37] Stirrer speed set to 55 +[56:42] pH 8.66 -> 8.86 +[56:42] Using cautious pH adjust +[56:42] Dispensed 0.000094 mL of Base (0.5 M KOH) +[56:47] Stepping pH = 8.69 +[56:47] Dispensed 0.000259 mL of Base (0.5 M KOH) +[56:52] Stepping pH = 8.95 +[57:07] Stirrer speed set to 0 +[57:38] Datapoint id 55 collected +[57:38] Charge balance equation is out by -93.8% +[57:38] Stirrer speed set to 55 +[57:43] pH 8.96 -> 9.16 +[57:43] Using cautious pH adjust +[57:43] Dispensed 0.000188 mL of Base (0.5 M KOH) +[57:48] Stepping pH = 9.05 +[57:49] Dispensed 0.000141 mL of Base (0.5 M KOH) +[57:54] Stepping pH = 9.11 +[57:54] Dispensed 0.000094 mL of Base (0.5 M KOH) +[57:59] Stepping pH = 9.14 +[57:59] Dispensed 0.000024 mL of Base (0.5 M KOH) +[58:04] Stepping pH = 9.14 +[58:04] Dispensed 0.000094 mL of Base (0.5 M KOH) +[58:09] Stepping pH = 9.17 +[58:24] Stirrer speed set to 0 +[58:57] Datapoint id 56 collected +[58:57] Charge balance equation is out by -54.9% +[58:57] Stirrer speed set to 55 +[59:02] pH 9.17 -> 9.37 +[59:02] Using cautious pH adjust +[59:02] Dispensed 0.000282 mL of Base (0.5 M KOH) +[59:08] Stepping pH = 9.31 +[59:08] Dispensed 0.000118 mL of Base (0.5 M KOH) +[59:13] Stepping pH = 9.31 +[59:13] Dispensed 0.000353 mL of Base (0.5 M KOH) +[59:18] Stepping pH = 9.43 +[59:33] Stirrer speed set to 0 +[1:00:05] Datapoint id 57 collected +[1:00:05] Charge balance equation is out by -33.9% +[1:00:05] Stirrer speed set to 55 +[1:00:10] pH 9.43 -> 9.63 +[1:00:10] Using cautious pH adjust +[1:00:10] Dispensed 0.000494 mL of Base (0.5 M KOH) +[1:00:15] Stepping pH = 9.53 +[1:00:15] Dispensed 0.000353 mL of Base (0.5 M KOH) +[1:00:20] Stepping pH = 9.54 +[1:00:20] Dispensed 0.000988 mL of Base (0.5 M KOH) +[1:00:26] Stepping pH = 9.70 +[1:00:41] Stirrer speed set to 0 +[1:00:51] Datapoint id 58 collected +[1:00:51] Charge balance equation is out by -87.3% +[1:00:51] Stirrer speed set to 55 +[1:00:56] pH 9.69 -> 9.89 +[1:00:56] Using cautious pH adjust +[1:00:56] Dispensed 0.000823 mL of Base (0.5 M KOH) +[1:01:01] Stepping pH = 9.80 +[1:01:01] Dispensed 0.000564 mL of Base (0.5 M KOH) +[1:01:06] Stepping pH = 9.88 +[1:01:06] Dispensed 0.000118 mL of Base (0.5 M KOH) +[1:01:11] Stepping pH = 9.88 +[1:01:11] Dispensed 0.000329 mL of Base (0.5 M KOH) +[1:01:16] Stepping pH = 9.93 +[1:01:31] Stirrer speed set to 0 +[1:01:41] Datapoint id 59 collected +[1:01:41] Charge balance equation is out by -10.6% +[1:01:41] Stirrer speed set to 55 +[1:01:46] pH 9.93 -> 10.13 +[1:01:46] Using charge balance adjust +[1:01:47] Dispensed 0.002563 mL of Base (0.5 M KOH) +[1:02:07] Stirrer speed set to 0 +[1:02:17] Datapoint id 60 collected +[1:02:17] Charge balance equation is out by 4.4% +[1:02:17] Stirrer speed set to 55 +[1:02:22] pH 10.14 -> 10.34 +[1:02:22] Using charge balance adjust +[1:02:22] Dispensed 0.003598 mL of Base (0.5 M KOH) +[1:02:42] Stirrer speed set to 0 +[1:02:52] Datapoint id 61 collected +[1:02:52] Charge balance equation is out by -7.2% +[1:02:52] Stirrer speed set to 55 +[1:02:57] pH 10.32 -> 10.52 +[1:02:57] Using charge balance adjust +[1:02:57] Dispensed 0.004633 mL of Base (0.5 M KOH) +[1:03:17] Stirrer speed set to 0 +[1:03:27] Datapoint id 62 collected +[1:03:27] Charge balance equation is out by -2.5% +[1:03:27] Stirrer speed set to 55 +[1:03:33] pH 10.52 -> 10.72 +[1:03:33] Using charge balance adjust +[1:03:33] Dispensed 0.005668 mL of Base (0.5 M KOH) +[1:03:53] Stirrer speed set to 0 +[1:04:03] Datapoint id 63 collected +[1:04:03] Charge balance equation is out by -9.6% +[1:04:03] Stirrer speed set to 55 +[1:04:08] pH 10.71 -> 10.91 +[1:04:08] Using charge balance adjust +[1:04:08] Dispensed 0.006397 mL of Base (0.5 M KOH) +[1:04:28] Stirrer speed set to 0 +[1:04:38] Datapoint id 64 collected +[1:04:38] Charge balance equation is out by 3.0% +[1:04:38] Stirrer speed set to 55 +[1:04:43] pH 10.92 -> 11.12 +[1:04:43] Using charge balance adjust +[1:04:44] Dispensed 0.006891 mL of Base (0.5 M KOH) +[1:05:04] Stirrer speed set to 0 +[1:05:14] Datapoint id 65 collected +[1:05:14] Charge balance equation is out by -3.5% +[1:05:14] Stirrer speed set to 55 +[1:05:19] pH 11.11 -> 11.31 +[1:05:19] Using charge balance adjust +[1:05:19] Dispensed 0.007197 mL of Base (0.5 M KOH) +[1:05:39] Stirrer speed set to 0 +[1:05:49] Datapoint id 66 collected +[1:05:49] Charge balance equation is out by -11.9% +[1:05:49] Stirrer speed set to 55 +[1:05:54] pH 11.29 -> 11.49 +[1:05:54] Using charge balance adjust +[1:05:55] Dispensed 0.007690 mL of Base (0.5 M KOH) +[1:06:15] Stirrer speed set to 0 +[1:06:25] Datapoint id 67 collected +[1:06:25] Charge balance equation is out by -1.7% +[1:06:25] Stirrer speed set to 55 +[1:06:30] pH 11.49 -> 11.69 +[1:06:30] Using charge balance adjust +[1:06:30] Dispensed 0.009055 mL of Base (0.5 M KOH) +[1:06:50] Stirrer speed set to 0 +[1:07:00] Datapoint id 68 collected +[1:07:00] Charge balance equation is out by -7.6% +[1:07:00] Stirrer speed set to 55 +[1:07:05] pH 11.68 -> 11.88 +[1:07:05] Using charge balance adjust +[1:07:06] Dispensed 0.011759 mL of Base (0.5 M KOH) +[1:07:26] Stirrer speed set to 0 +[1:07:36] Datapoint id 69 collected +[1:07:36] Charge balance equation is out by -3.7% +[1:07:36] Stirrer speed set to 55 +[1:07:41] pH 11.88 -> 12.05 +[1:07:41] Using charge balance adjust +[1:07:41] Dispensed 0.014487 mL of Base (0.5 M KOH) +[1:08:01] Stirrer speed set to 0 +[1:08:12] Datapoint id 70 collected +[1:08:12] Charge balance equation is out by -16.8% +[1:08:12] Titration 3 of 3 +[1:08:12] Adding initial titrants +[1:08:12] Automatically add 0.70000 mL of Octanol +[1:08:59] Dispensed 0.700000 mL of Octanol +[1:08:59] Stirrer speed set to 10 +[1:09:00] Stirrer speed set to 60 +[1:09:00] Iterative adjust 12.06 -> 2.00 +[1:09:00] pH 12.06 -> 2.00 +[1:09:03] Dispensed 0.100000 mL of Acid (0.5 M HCl) +[1:09:08] pH 2.48 -> 2.00 +[1:09:09] Dispensed 0.024859 mL of Acid (0.5 M HCl) +[1:09:14] pH 2.03 -> 2.00 +[1:09:14] Dispensed 0.002775 mL of Acid (0.5 M HCl) +[1:10:04] Stirrer speed set to 0 +[1:10:19] Datapoint id 71 collected +[1:10:19] Stirrer speed set to 60 +[1:10:24] pH 1.98 -> 2.18 +[1:10:24] Using cautious pH adjust +[1:10:25] Dispensed 0.007267 mL of Base (0.5 M KOH) +[1:10:30] Stepping pH = 2.07 +[1:10:30] Dispensed 0.005621 mL of Base (0.5 M KOH) +[1:10:35] Stepping pH = 2.14 +[1:10:35] Dispensed 0.002305 mL of Base (0.5 M KOH) +[1:10:40] Stepping pH = 2.19 +[1:10:55] Stirrer speed set to 0 +[1:11:16] Datapoint id 72 collected +[1:11:16] Charge balance equation is out by -4.5% +[1:11:16] Stirrer speed set to 60 +[1:11:21] pH 2.19 -> 2.39 +[1:11:21] Using charge balance adjust +[1:11:21] Dispensed 0.009055 mL of Base (0.5 M KOH) +[1:11:41] Stirrer speed set to 0 +[1:11:52] Datapoint id 73 collected +[1:11:52] Charge balance equation is out by -6.7% +[1:11:52] Stirrer speed set to 60 +[1:11:57] pH 2.38 -> 2.58 +[1:11:57] Using charge balance adjust +[1:11:57] Dispensed 0.005762 mL of Base (0.5 M KOH) +[1:12:17] Stirrer speed set to 0 +[1:12:28] Datapoint id 74 collected +[1:12:28] Charge balance equation is out by -8.6% +[1:12:28] Stirrer speed set to 60 +[1:12:33] pH 2.57 -> 2.77 +[1:12:33] Using charge balance adjust +[1:12:33] Dispensed 0.003739 mL of Base (0.5 M KOH) +[1:12:53] Stirrer speed set to 0 +[1:13:12] Datapoint id 75 collected +[1:13:12] Charge balance equation is out by -8.9% +[1:13:12] Stirrer speed set to 60 +[1:13:17] pH 2.76 -> 2.96 +[1:13:17] Using charge balance adjust +[1:13:17] Dispensed 0.002399 mL of Base (0.5 M KOH) +[1:13:37] Stirrer speed set to 0 +[1:13:47] Datapoint id 76 collected +[1:13:47] Charge balance equation is out by -4.7% +[1:13:47] Stirrer speed set to 60 +[1:13:52] pH 2.96 -> 3.16 +[1:13:52] Using charge balance adjust +[1:13:52] Dispensed 0.001529 mL of Base (0.5 M KOH) +[1:14:12] Stirrer speed set to 0 +[1:14:29] Datapoint id 77 collected +[1:14:29] Charge balance equation is out by -15.4% +[1:14:29] Stirrer speed set to 60 +[1:14:34] pH 3.14 -> 3.34 +[1:14:34] Using cautious pH adjust +[1:14:34] Dispensed 0.000517 mL of Base (0.5 M KOH) +[1:14:39] Stepping pH = 3.21 +[1:14:39] Dispensed 0.000494 mL of Base (0.5 M KOH) +[1:14:44] Stepping pH = 3.29 +[1:14:44] Dispensed 0.000188 mL of Base (0.5 M KOH) +[1:14:49] Stepping pH = 3.31 +[1:14:49] Dispensed 0.000212 mL of Base (0.5 M KOH) +[1:14:54] Stepping pH = 3.31 +[1:14:55] Dispensed 0.000541 mL of Base (0.5 M KOH) +[1:15:00] Stepping pH = 3.44 +[1:15:15] Stirrer speed set to 0 +[1:15:34] Datapoint id 78 collected +[1:15:34] Charge balance equation is out by -89.9% +[1:15:34] Stirrer speed set to 60 +[1:15:39] pH 3.45 -> 3.65 +[1:15:39] Using cautious pH adjust +[1:15:39] Dispensed 0.000259 mL of Base (0.5 M KOH) +[1:15:44] Stepping pH = 3.47 +[1:15:45] Dispensed 0.000564 mL of Base (0.5 M KOH) +[1:15:50] Stepping pH = 3.75 +[1:16:05] Stirrer speed set to 0 +[1:16:16] Datapoint id 79 collected +[1:16:16] Charge balance equation is out by -63.3% +[1:16:16] Stirrer speed set to 60 +[1:16:21] pH 3.75 -> 3.95 +[1:16:21] Using cautious pH adjust +[1:16:21] Dispensed 0.000118 mL of Base (0.5 M KOH) +[1:16:26] Stepping pH = 3.75 +[1:16:26] Dispensed 0.000635 mL of Base (0.5 M KOH) +[1:16:31] Stepping pH = 5.02 +[1:16:46] Stirrer speed set to 0 +[1:17:06] Datapoint id 80 collected +[1:17:06] Charge balance equation is out by -202.3% +[1:17:06] Stirrer speed set to 60 +[1:17:11] pH 5.01 -> 5.21 +[1:17:11] Using cautious pH adjust +[1:17:11] Dispensed 0.000024 mL of Base (0.5 M KOH) +[1:17:16] Stepping pH = 5.01 +[1:17:16] Dispensed 0.000047 mL of Base (0.5 M KOH) +[1:17:21] Stepping pH = 5.00 +[1:17:21] Dispensed 0.000235 mL of Base (0.5 M KOH) +[1:17:27] Stepping pH = 7.88 +[1:17:42] Stirrer speed set to 0 +[1:18:42] Datapoint id 81 collected +[1:18:42] Charge balance equation is out by -1,647.7% +[1:18:42] Stirrer speed set to 60 +[1:18:47] pH 6.63 -> 6.83 +[1:18:47] Using cautious pH adjust +[1:18:47] Dispensed 0.000024 mL of Base (0.5 M KOH) +[1:18:52] Stepping pH = 6.60 +[1:18:52] Dispensed 0.000094 mL of Base (0.5 M KOH) +[1:18:57] Stepping pH = 7.31 +[1:19:12] Stirrer speed set to 0 +[1:20:12] Datapoint id 82 collected +[1:20:12] Charge balance equation is out by -237.2% +[1:20:12] Stirrer speed set to 60 +[1:20:17] pH 6.56 -> 6.76 +[1:20:17] Using cautious pH adjust +[1:20:17] Dispensed 0.000024 mL of Base (0.5 M KOH) +[1:20:22] Stepping pH = 6.62 +[1:20:22] Dispensed 0.000024 mL of Base (0.5 M KOH) +[1:20:27] Stepping pH = 7.14 +[1:20:42] Stirrer speed set to 0 +[1:21:07] Datapoint id 83 collected +[1:21:07] Charge balance equation is out by -17.1% +[1:21:07] Stirrer speed set to 60 +[1:21:12] pH 7.06 -> 7.26 +[1:21:12] Using cautious pH adjust +[1:21:13] Dispensed 0.000024 mL of Base (0.5 M KOH) +[1:21:18] Stepping pH = 7.02 +[1:21:18] Dispensed 0.000094 mL of Base (0.5 M KOH) +[1:21:23] Stepping pH = 8.14 +[1:21:38] Stirrer speed set to 0 +[1:22:38] Datapoint id 84 collected +[1:22:38] Charge balance equation is out by -276.4% +[1:22:38] Stirrer speed set to 60 +[1:22:43] pH 7.94 -> 8.14 +[1:22:43] Using cautious pH adjust +[1:22:43] Dispensed 0.000024 mL of Base (0.5 M KOH) +[1:22:48] Stepping pH = 8.01 +[1:22:48] Dispensed 0.000024 mL of Base (0.5 M KOH) +[1:22:53] Stepping pH = 8.04 +[1:22:53] Dispensed 0.000024 mL of Base (0.5 M KOH) +[1:22:58] Stepping pH = 8.19 +[1:23:13] Stirrer speed set to 0 +[1:23:52] Datapoint id 85 collected +[1:23:52] Charge balance equation is out by -178.2% +[1:23:52] Stirrer speed set to 60 +[1:23:58] pH 7.97 -> 8.17 +[1:23:58] Using cautious pH adjust +[1:23:58] Dispensed 0.000024 mL of Base (0.5 M KOH) +[1:24:03] Stepping pH = 7.96 +[1:24:03] Dispensed 0.000071 mL of Base (0.5 M KOH) +[1:24:08] Stepping pH = 8.37 +[1:24:23] Stirrer speed set to 0 +[1:24:48] Datapoint id 86 collected +[1:24:48] Charge balance equation is out by -246.2% +[1:24:48] Stirrer speed set to 60 +[1:24:53] pH 8.35 -> 8.55 +[1:24:53] Using cautious pH adjust +[1:24:53] Dispensed 0.000024 mL of Base (0.5 M KOH) +[1:24:59] Stepping pH = 8.39 +[1:24:59] Dispensed 0.000047 mL of Base (0.5 M KOH) +[1:25:04] Stepping pH = 8.54 +[1:25:04] Dispensed 0.000024 mL of Base (0.5 M KOH) +[1:25:09] Stepping pH = 8.62 +[1:25:24] Stirrer speed set to 0 +[1:25:47] Datapoint id 87 collected +[1:25:47] Charge balance equation is out by -97.9% +[1:25:47] Stirrer speed set to 60 +[1:25:52] pH 8.58 -> 8.78 +[1:25:52] Using cautious pH adjust +[1:25:52] Dispensed 0.000047 mL of Base (0.5 M KOH) +[1:25:57] Stepping pH = 8.64 +[1:25:57] Dispensed 0.000047 mL of Base (0.5 M KOH) +[1:26:02] Stepping pH = 8.76 +[1:26:02] Dispensed 0.000024 mL of Base (0.5 M KOH) +[1:26:07] Stepping pH = 8.81 +[1:26:23] Stirrer speed set to 0 +[1:26:43] Datapoint id 88 collected +[1:26:43] Charge balance equation is out by -40.8% +[1:26:43] Stirrer speed set to 60 +[1:26:48] pH 8.76 -> 8.96 +[1:26:48] Using cautious pH adjust +[1:26:48] Dispensed 0.000047 mL of Base (0.5 M KOH) +[1:26:53] Stepping pH = 8.80 +[1:26:53] Dispensed 0.000094 mL of Base (0.5 M KOH) +[1:26:58] Stepping pH = 9.02 +[1:27:14] Stirrer speed set to 0 +[1:27:24] Datapoint id 89 collected +[1:27:24] Charge balance equation is out by -34.7% +[1:27:24] Stirrer speed set to 60 +[1:27:29] pH 9.00 -> 9.20 +[1:27:29] Using cautious pH adjust +[1:27:29] Dispensed 0.000094 mL of Base (0.5 M KOH) +[1:27:34] Stepping pH = 9.09 +[1:27:34] Dispensed 0.000094 mL of Base (0.5 M KOH) +[1:27:39] Stepping pH = 9.19 +[1:27:54] Stirrer speed set to 0 +[1:28:04] Datapoint id 90 collected +[1:28:04] Charge balance equation is out by 4.2% +[1:28:04] Stirrer speed set to 60 +[1:28:09] pH 9.18 -> 9.38 +[1:28:09] Using charge balance adjust +[1:28:09] Dispensed 0.000282 mL of Base (0.5 M KOH) +[1:28:29] Stirrer speed set to 0 +[1:28:39] Datapoint id 91 collected +[1:28:39] Charge balance equation is out by 51.7% +[1:28:39] Stirrer speed set to 60 +[1:28:44] pH 9.49 -> 9.69 +[1:28:44] Using cautious pH adjust +[1:28:44] Dispensed 0.000282 mL of Base (0.5 M KOH) +[1:28:50] Stepping pH = 9.60 +[1:28:50] Dispensed 0.000188 mL of Base (0.5 M KOH) +[1:28:55] Stepping pH = 9.66 +[1:28:55] Dispensed 0.000071 mL of Base (0.5 M KOH) +[1:29:00] Stepping pH = 9.67 +[1:29:00] Dispensed 0.000071 mL of Base (0.5 M KOH) +[1:29:05] Stepping pH = 9.69 +[1:29:20] Stirrer speed set to 0 +[1:29:30] Datapoint id 92 collected +[1:29:30] Charge balance equation is out by -6.9% +[1:29:30] Stirrer speed set to 60 +[1:29:35] pH 9.68 -> 9.88 +[1:29:35] Using charge balance adjust +[1:29:35] Dispensed 0.000847 mL of Base (0.5 M KOH) +[1:29:55] Stirrer speed set to 0 +[1:30:05] Datapoint id 93 collected +[1:30:05] Charge balance equation is out by 5.5% +[1:30:05] Stirrer speed set to 60 +[1:30:10] pH 9.89 -> 10.09 +[1:30:10] Using charge balance adjust +[1:30:11] Dispensed 0.001317 mL of Base (0.5 M KOH) +[1:30:31] Stirrer speed set to 0 +[1:30:41] Datapoint id 94 collected +[1:30:41] Charge balance equation is out by -0.2% +[1:30:41] Stirrer speed set to 60 +[1:30:46] pH 10.10 -> 10.30 +[1:30:46] Using charge balance adjust +[1:30:46] Dispensed 0.001976 mL of Base (0.5 M KOH) +[1:31:06] Stirrer speed set to 0 +[1:31:16] Datapoint id 95 collected +[1:31:16] Charge balance equation is out by -6.1% +[1:31:16] Stirrer speed set to 60 +[1:31:21] pH 10.29 -> 10.49 +[1:31:21] Using charge balance adjust +[1:31:21] Dispensed 0.002822 mL of Base (0.5 M KOH) +[1:31:41] Stirrer speed set to 0 +[1:31:55] Datapoint id 96 collected +[1:31:55] Charge balance equation is out by -8.0% +[1:31:55] Stirrer speed set to 60 +[1:32:01] pH 10.47 -> 10.67 +[1:32:01] Using charge balance adjust +[1:32:01] Dispensed 0.003881 mL of Base (0.5 M KOH) +[1:32:21] Stirrer speed set to 0 +[1:32:31] Datapoint id 97 collected +[1:32:31] Charge balance equation is out by 4.1% +[1:32:31] Stirrer speed set to 60 +[1:32:36] pH 10.69 -> 10.89 +[1:32:36] Using charge balance adjust +[1:32:36] Dispensed 0.005315 mL of Base (0.5 M KOH) +[1:32:56] Stirrer speed set to 0 +[1:33:11] Datapoint id 98 collected +[1:33:11] Charge balance equation is out by -12.0% +[1:33:11] Stirrer speed set to 60 +[1:33:16] pH 10.87 -> 11.07 +[1:33:16] Using charge balance adjust +[1:33:16] Dispensed 0.006632 mL of Base (0.5 M KOH) +[1:33:36] Stirrer speed set to 0 +[1:33:53] Datapoint id 99 collected +[1:33:53] Charge balance equation is out by 1.6% +[1:33:53] Stirrer speed set to 60 +[1:33:58] pH 11.07 -> 11.27 +[1:33:58] Using charge balance adjust +[1:33:58] Dispensed 0.008137 mL of Base (0.5 M KOH) +[1:34:18] Stirrer speed set to 0 +[1:34:28] Datapoint id 100 collected +[1:34:28] Charge balance equation is out by -2.7% +[1:34:28] Stirrer speed set to 60 +[1:34:33] pH 11.27 -> 11.47 +[1:34:33] Using charge balance adjust +[1:34:34] Dispensed 0.009666 mL of Base (0.5 M KOH) +[1:34:54] Stirrer speed set to 0 +[1:35:13] Datapoint id 101 collected +[1:35:13] Charge balance equation is out by -4.4% +[1:35:13] Stirrer speed set to 60 +[1:35:18] pH 11.46 -> 11.66 +[1:35:18] Using charge balance adjust +[1:35:19] Dispensed 0.011595 mL of Base (0.5 M KOH) +[1:35:39] Stirrer speed set to 0 +[1:35:49] Datapoint id 102 collected +[1:35:49] Charge balance equation is out by -6.7% +[1:35:49] Stirrer speed set to 60 +[1:35:54] pH 11.65 -> 11.85 +[1:35:54] Using charge balance adjust +[1:35:54] Dispensed 0.014699 mL of Base (0.5 M KOH) +[1:36:15] Stirrer speed set to 0 +[1:36:34] Datapoint id 103 collected +[1:36:34] Charge balance equation is out by -3.2% +[1:36:34] Stirrer speed set to 60 +[1:36:39] pH 11.85 -> 12.05 +[1:36:39] Using charge balance adjust +[1:36:40] Dispensed 0.020296 mL of Base (0.5 M KOH) +[1:37:00] Stirrer speed set to 0 +[1:37:10] Datapoint id 104 collected +[1:37:10] Charge balance equation is out by -5.8% +[1:37:10] Argon flow rate set to 0 +[1:37:14] Titrator arm moved over Titration position 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0.482461 0 0.483934 0 0.485111 0 0.48605 0 0.486799 0</TheoreticalPkaShifts><PartitionRatio>0.680392</PartitionRatio><ActualPkaShifts size="2">0.266125 0</ActualPkaShifts></LogrProfile></SampleTheoreticalPlot><Pka>6.09762</Pka><Pka>9.83998</Pka><Logp>0.489717</Logp><Logp>-10</Logp><Logp>-10</Logp></SampleResult><LogpOutOfRangeWarning/></PhMetricResult><MultisweepSweepLevelPhMetricSettings><CreatedByApplicationVersion>1.1.3.0</CreatedByApplicationVersion><AlphaLocked/><SlopeLocked/><JhLocked/><JohLocked/><AcidTitrantLocked/><BaseTitrantLocked/><CarbonateLocked/><AcidityErrorLocked/><SampleLocks version="1"><SolubilityLocked/><SolubilityExcluded/><ConcentrationLocked/><SampleProportionLocked/><SimpleProportionsLocked size="0"/><WeakProportionsLocked size="0"/><PkasLocked size="1">1</PkasLocked><LogpsLocked size="2">11</LogpsLocked></SampleLocks></MultisweepSweepLevelPhMetricSettings><MultisweepPhMetricLevelResult><CreatedByApplicationVersion>1.1.3.0</CreatedByApplicationVersion><Alpha>0.0757706</Alpha><Slope>1.00559</Slope><Jh>0.977508</Jh><Joh>-0.920144</Joh><AcidTitrant>0.994563</AcidTitrant><BaseTitrant>1.00061</BaseTitrant><Carbonate>0.000375103</Carbonate><AcidityError>8.94262e-005</AcidityError><SampleValues version="2"><Solubility>1e-016</Solubility><ConcentrationFactor>1.02261</ConcentrationFactor><SampleProportion>1</SampleProportion><Pka>9.79</Pka><Logp>1.49445</Logp><Logp>-4.46363</Logp></SampleValues></MultisweepPhMetricLevelResult><AcidityErrorResult><AcidityError>8.94262e-005</AcidityError></AcidityErrorResult><CarbonateResult><CarbonateConcentration>0.000375103</CarbonateConcentration></CarbonateResult><AssayQuality><Quality>Unknown</Quality></AssayQuality></Sweep></ProcessedData><Signature><SignedInfo><Reference Id="#AssayData1"><DigestMethod Algorithm="http://www.sirius-analytical.com/xmldsig#digMD5"/><DigestValue>l5bnsrB6OAYq1O/MsxuM/Q==</DigestValue></Reference></SignedInfo><SignatureMethod Algorithm="http://www.sirius-analytical.com/xmldsig#sigCryptoApi"/><SignatureValue>JmPgcqmOGRsbKBC1q3R7KUTiPbK0XlwsewDKI3Z32E2TjMNncDUtVPSoMpl+aVPvtpGe+P6aFEGZJbmxEpzLnw==</SignatureValue></Signature><Signature><SignedInfo><Reference Id="#ProcessedData2"><DigestMethod Algorithm="http://www.sirius-analytical.com/xmldsig#digMD5"/><DigestValue>BiFuM3NVOMWAAqAyDY0AcQ==</DigestValue></Reference></SignedInfo><SignatureMethod Algorithm="http://www.sirius-analytical.com/xmldsig#sigCryptoApi"/><SignatureValue>fkZadWRsIP/+yiAgFS/oI5G66bfyVUrp7YLd1oc4041CB+q1+xV1ztbGM7dIUiZBIEE+vvQ78lpLQa2C9Oo+UA==</SignatureValue></Signature></DirectControlAssayResultsFile> \ No newline at end of file diff --git a/physical_properties/logP/example_experimental_data/17K-28007_phenol_pH-metric_logP_pHpKa_report.pdf b/physical_properties/logP/example_experimental_data/17K-28007_phenol_pH-metric_logP_pHpKa_report.pdf new file mode 100644 index 00000000..7de5674c Binary files /dev/null and b/physical_properties/logP/example_experimental_data/17K-28007_phenol_pH-metric_logP_pHpKa_report.pdf differ diff --git a/physical_properties/logP/example_submission_file/logP-MehtapIsikExampleFile-1.csv b/physical_properties/logP/example_submission_file/logP-MehtapIsikExampleFile-1.csv new file mode 100644 index 00000000..dfd12a0e --- /dev/null +++ b/physical_properties/logP/example_submission_file/logP-MehtapIsikExampleFile-1.csv @@ -0,0 +1,63 @@ +# PARTITION COEFFICIENT PREDICTIONS +# +# This file will be automatically parsed. It must contain the following four elements: +# predictions, name of method, software listing, and method description. +# These elements must be provided in the order shown with their respective headers. +# +# Any line that begins with a # is considered a comment and will be ignored when parsing. +# +# PREDICTION SECTION +# +# It is mandatory to submit logP predictions for all 11 molecules. Incomplete submissions will not be accepted. +# Please report logP standard error of the mean (SEM) and logP model uncertainty. +# The data in each prediction line should be structured as follows: +# Molecule ID, logP, logP SEM, logP model uncertainty +# The list of predictions must begin with the 'Predictions:' keyword as illustrated here. +Predictions: +SM02,2.25,1.02,2 +SM04,5.14,3.46,2 +SM07,0.41,0.88,2 +SM08,1.28,1.34,2 +SM09,6.4,0.75,2 +SM11,2.07,1.04,2 +SM12,-0.75,2.43,1.5 +SM13,2.19,1.09,1.5 +SM14,4.05,0.82,1.5 +SM15,1.51,1.88,1.5 +SM16,3.31,2.22,1.5 + +# NAME SECTION +# +# Please provide an informal but informative name of the method used. +# The 'Name:' keyword is required as shown here. +Name: +LogP-prediction-method-name + +# SOFTWARE SECTION +# +# List all major software packages used and their versions. +# Create a new line for each software. +# The 'Software:' keyword is required. +Software: +Software A 1.0 +Software B 2.4 + +# METHOD CATEGORY SECTION +# +# State which method category your prediction method is better described as: +# `Physical`, `Empirical`, `Mixed`, or `Other`. +# Pick only one category label. +# The `Category:` keyword is required. +Category: +Physical + +# METHOD DESCRIPTION SECTION +# +# Methodology and computational details. +# Level of details should be roughly equivalent to that used in a publication. +# Please include the values of key parameters with units. Please explain how statistical uncertainties were estimated. +# Use as many lines and paragraphs of text as you need. +# All text following the 'Method:' keyword will be regarded as part of your free text methods description. +Method: +Free text methods section describing the approach and calculations in full detail. + diff --git a/physical_properties/logP/molecule_ID_and_SMILES.csv b/physical_properties/logP/molecule_ID_and_SMILES.csv new file mode 100644 index 00000000..7aff4741 --- /dev/null +++ b/physical_properties/logP/molecule_ID_and_SMILES.csv @@ -0,0 +1,12 @@ +SAMPL6 Molecule ID,isomeric SMILES +SM02,c1ccc2c(c1)c(ncn2)Nc3cccc(c3)C(F)(F)F +SM04,c1ccc2c(c1)c(ncn2)NCc3ccc(cc3)Cl +SM07,c1ccc(cc1)CNc2c3ccccc3ncn2 +SM08,Cc1ccc2c(c1)c(c(c(=O)[nH]2)CC(=O)O)c3ccccc3 +SM09,COc1cccc(c1)Nc2c3ccccc3ncn2.Cl +SM11,c1ccc(cc1)n2c3c(cn2)c(ncn3)N +SM12,c1ccc2c(c1)c(ncn2)Nc3cccc(c3)Cl.Cl +SM13,Cc1cccc(c1)Nc2c3cc(c(cc3ncn2)OC)OC +SM14,c1ccc(cc1)n2cnc3c2ccc(c3)N +SM15,c1ccc2c(c1)ncn2c3ccc(cc3)O +SM16,c1cc(c(c(c1)Cl)C(=O)Nc2ccncc2)Cl \ No newline at end of file diff --git a/physical_properties/logP/submission_template/logP_prediction_template.csv b/physical_properties/logP/submission_template/logP_prediction_template.csv new file mode 100644 index 00000000..a4d0bd14 --- /dev/null +++ b/physical_properties/logP/submission_template/logP_prediction_template.csv @@ -0,0 +1,57 @@ +# PARTITION COEFFICIENT PREDICTIONS +# +# This file will be automatically parsed. It must contain the following four elements: +# predictions, name of method, software listing, and method description. +# These elements must be provided in the order shown with their respective headers. +# +# Any line that begins with a # is considered a comment and will be ignored when parsing. +# +# PREDICTION SECTION +# +# It is mandatory to submit logP predictions for all 11 molecules. Incomplete submissions will not be accepted. +# Please report logP standard error of the mean (SEM) and logP model uncertainty. +# The data in each prediction line should be structured as follows: +# Molecule ID, logP, logP SEM, logP model uncertainty +# The list of predictions must begin with the 'Predictions:' keyword as illustrated here. +Predictions: + + + +# NAME SECTION +# +# Please provide an informal but informative name of the method used. +# The 'Name:' keyword is required as shown here. +Name: + + + +# SOFTWARE SECTION +# +# List all major software packages used and their versions. +# Create a new line for each software. +# The 'Software:' keyword is required. +Software: + + + +# METHOD CATEGORY SECTION +# +# State which method category your prediction method is better described as: +# `Physical`, `Empirical`, `Mixed`, or `Other`. +# Pick only one category label. +# The `Category:` keyword is required. +Category: + + + +# METHOD DESCRIPTION SECTION +# +# Methodology and computational details. +# Level of details should be roughly equivalent to that used in a publication. +# Please include the values of key parameters with units. Please explain how statistical uncertainties were estimated. +# Use as many lines of text as you need. +# All text following the 'Method:' keyword will be regarded as part of your free text methods description. +Method: + + +