From 6610413c195d49de215e4f6a52a45d87972b2e36 Mon Sep 17 00:00:00 2001 From: Rudori <93200552+Rudori@users.noreply.github.com> Date: Wed, 17 Nov 2021 17:16:18 +0100 Subject: [PATCH] Update details.mdx MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit In der Websiteversion ist zwischen Zeile 122 und 123 kein Zeilenumbruch. Die SciFinder Funktion ist aktuell nur bestimmten User Gruppen zugänglich, oder? Vielleicht auf auch auf dieser Seite nochmal drauf hinweisen. QC Definition einfügen. The internal process here corresponds to the **copy** action. copy nicht fett auf der Website The solvent can be given a Label... Soll **Vol** , **Conc* und **Vol ratio** fett dargestellt werden? The user can specify the Duration.... **Duration** s.o. --- docs/eln/details.mdx | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/docs/eln/details.mdx b/docs/eln/details.mdx index b486c85f..478bbb3d 100644 --- a/docs/eln/details.mdx +++ b/docs/eln/details.mdx @@ -23,7 +23,7 @@ There are three different types of fields within the details modal: Tabs were introduced to organize the information within the details modals. They enable information structuring and displaying as in folders. Different tabs are available based on the type of the element. Tabs can be made visible and invisible. This will become clear in the later chapters. -Users can config their own tabs, these tabs can be hidden or shown in user's preferred ordering. By clicking the small blue symbol on the right of tabs, drag and drop the tab to change the ordering or in the dark block to hide the tab. +Users can configure their own tabs, these tabs can be hidden or shown in user's preferred ordering. By clicking the small blue symbol on the right of tabs, drag and drop the tab to change the ordering or in the dark block to hide the tab. ![Change_Tabs](/img/change_tabs.gif) @@ -37,7 +37,7 @@ Internal remark TO DO: Info to be added image of the sample frame and informatio ### Properties tab ![Sample properties](/img/sample_properties.png) -The first tab (in the standard Chemotion ELN configuration) that allows the description of samples is the **Properties** tab. In the **Molecule** field, the user can pick the preferred naming convention for a molecule or write a new one. Users can also specify the absolute and the relative configuration of the molecule in the fields **Stereo Abs**, **Stereo Rel** respectively from drop-downs. The descriptors for sterro information are recommended if the chemoinformatics tools of the Chemotion ELN (such as structure editors and toolkits) don't support full identification of the stereochemistry. The information on the given stereoconfiguration is added to the information that is used to structure molecules in the molecules' list. It allows e.g. the differentiation of different paracyclophane isomers or other planar ciral molecules which are usually hard to distinguish by chemoinformatic toolkits. +The first tab (in the standard Chemotion ELN configuration) that allows the description of samples is the **Properties** tab. In the **Molecule** field, the user can pick the preferred naming convention for a molecule or write a new one. Users can also specify the absolute and the relative configuration of the molecule in the fields **Stereo Abs**, **Stereo Rel** respectively from drop-downs. The descriptors for stereo information are recommended if the chemoinformatics tools of the Chemotion ELN (such as structure editors and toolkits) don't support full identification of the stereochemistry. The information on the given stereoconfiguration is added to the information that is used to structure molecules in the molecules' list. It allows e.g. the differentiation of different paracyclophane isomers or other planar ciral molecules which are usually hard to distinguish by chemoinformatic toolkits. **Decoupled** mode: Selecting decoupled in the properties tab allows to draw structures in the embedded structure editors without the generation of identifiers and calculation of molecular mass. The user is then asked to add the molecular mass and the formula of the molecule to an additionally appearing interface. This gives the option to use the samples in the reaction table even though the automatic mass calculation is disabled. The function can be used for all types of molecules for that: - the structure editors fail (e.g. large structures such as macromolecules) - contain undefined parts which cannot be explicitly drawn (such as polymers) @@ -73,7 +73,7 @@ The user can additionally provide any desired information as free text in the ** The **Amount** can be provided either as mass or in mols, where providing one of them leads to automatic calculation of the other based on the **Purity** (1 by default but can be modified). Mass unit can be either g or mg, while amount unit is either mol or mmol. Volume data can’t be edited until **Density** or **Molarity** are specified, then the volume is automatically calculated. Changing the volume manually leads to automatic changes in the mass and amount. :::danger Caution -Values such as mass/mol/volume in the sample properties are referring to the sample used in a reaction or for another experiment. They are calculated as component for an experiment based on **Density** or **Molarity** depending on the use of the pure substance or a stock solution. The calculation of a molarity of the stock solution is not done in the properties field. Volume (solvent) and amount (molecule) are not used to calculate the molarity, the molarity, if required for dissolved materials, has to be added manually in the properties tab. +Values such as mass/mol/volume in the sample properties are referring to the sample used in a reaction or for another experiment. They are calculated as component for an experiment based on **Density** or **Molarity** depending on the use of the pure substance or a stock solution. The calculation of a molarity of the stock solution is not done in the properties field. Volume (solvent) and amount (molecule) are not used to calculate the molarity. The molarity, if required for dissolved materials, has to be added manually in the properties tab. ::: **Density** or **Molarity** are not calculated in the properties tab of the sample. The information comes from external sources or is added as a result from other experiments. The user can enter only **density** (for pure substances) or **molarity** (substances in solution). @@ -124,21 +124,21 @@ An **Analysis** is ceated for every new measurements type that is done. A **Dataset** is created for every different measurement within a certain measurement type. Example: User measures 1H NMR data (one analysis tab created). After doing an experiment with 16 scans, the measurment has to be repeated with 64 scans. Both measurements/experiments are stored as different datasets in one analysis tab. Also 1H NMR experiments in different solvents should be added as additional dataset to one analysis. **Attachments** are defined as data files that are created for each dataset. There can be different data files that are attached as attachment to a dataset as probably proprietary data files come along with open or readable data files and raw data are provided and stored along with edited data files. The Chemotion ELN processes support also different file conersion procedures. They result also in an increased number of stored attachements. One example is the creation of image files to support the preview of data. Images can be one additional attachment to an existing dataset. -Analyses that you have entered are shown in short form e.g. in the sample list, and you can find out at a glance which data you have entered. The illustration shows the sample list with symbols such as or . The first case means that you have set an analysis for the analyzed sample, but its **Status** is so far **Unconfirmed**. The second symbol informs you again about an existing analysis whose **Status** has already been **Confirmed**, and therefore, it is classified by you as correct. The number given always refers to the number of analyses, not to the number of uploaded data files. If analysis have no status, they are not visible in the samples' list. +Analyses that you have entered are shown in short form e.g. in the sample list, and you can find out at a glance which data you have entered. The illustration shows the sample list with symbols such as or . The first case means that you have set an analysis for the analyzed sample, but its **Status** is so far **Unconfirmed**. The second symbol informs you again about an existing analysis whose **Status** has already been **Confirmed**, and therefore, it is classified by you as correct. The number given always refers to the number of analyses, not to the number of uploaded data files. If analyses have no status, they are not visible in the samples' list. -The analysis methods, from which you can choose, are given by the drop-down menu **Type (Chemical Methods Ontology)**. Please ensure that you add the ontology type.It is required for adding data to the chemotion repository in the end. +The analysis methods, from which you can choose, are given by the drop-down menu **Type (Chemical Methods Ontology)**. Please ensure that you add the ontology type. It is required for adding data to the chemotion repository in the end. :::info Choosing an ontology term is required to enable the transfer of data to the chemotion repository. Without added the chemical methods ontology, the transfer won't be successful ::: -You can delete your datasets from your analysis by clicking , or install it as a zip file with . You shouldn't forget one important property of the Chemotion ELN: the uploaded data files and entered information are not saved until you confirm that with or . This point if overlooked can lead to the loss of the data you have set. +You can delete your datasets from your analysis by clicking , or install it as a zip file with . You shouldn't forget one important property of the Chemotion ELN: the uploaded data files and entered information are not saved until you confirm that with or . This point, if overlooked, can lead to the loss of the data you have set. ### Literature tab ![Literature](/img/literature_tab.gif) -The **Literature** tab allows you to manage your literature and link it to your **Sample**. You can specify as many references as you find needed. It is possible to specify the reference either by its DOI or ISBN, or by giving it a title and a URL. In both cases, you can add whether this reference is citing you or cited by you. When all details of a reference are entered, press . Once a reference is created, it cannot be edited, it can only be deleted, so if you need to edit a reference, delete it and create a new one. +The **Literature** tab allows you to manage your literature and link it to your **Sample**. You can specify as many references as you find necessary. It is possible to specify the reference either by its DOI or ISBN, or by giving it a title and a URL. In both cases, you can add whether this reference is citing you or cited by you. When all details of a reference are entered, press . Once a reference is created, it cannot be edited, it can only be deleted, so if you need to edit a reference, delete it and create a new one. The created references are added to a list and they are shown in blue to indicate their functionality in linking to some resources by clicking on them. Each reference can by copied using , which will copy the information provided in the list. Additional details about the reference, as by whom it was created and whether it is referring to or cited by you, can be shown by pressing the button , which also shows the delete button . Don’t forget to save your changes with . @@ -163,12 +163,12 @@ This tab is not supported at the moment as it is still being developed. ### QC & curation tab ![QC & curation tab](/img/qc_tab.png) -The QC and curation tab is part of the beta-testing of the Chemotion ELN. You may use it to gain additional information on your data. The QC and curation tool uses data from the **Content** of the **analysis** (checks the calculated 1H NMR and 13C NMR data as well as mass data as described above for **Content**). The feature uses also information directly from the data files that were aded to the **Attachments** of the different **Analyses** and extracts information that is compared to either simulated data (1H NMR and 13C NMR data) and evaluations done by machine learning tools (IR data). Requirement for running the QC and curation tool is the definition of the ontology to define the type of the measurement that is used for the analysis. Another part of the QC and curation checke is the check for availability of open file formats. The tool checks the attachments for file types JCAMP, MzML, MzXML (either added by the user or created by the Chemotion ELN processing functions). +The QC and curation tab is part of the beta-testing of the Chemotion ELN. You may use it to gain additional information on your data. The QC and curation tool uses data from the **Content** of the **analysis** (checks the calculated 1H NMR and 13C NMR data as well as mass data as described above for **Content**). The feature uses also information directly from the data files that were aded to the **Attachments** of the different **Analyses** and extracts information that is compared to either simulated data (1H NMR and 13C NMR data) and evaluations done by machine learning tools (IR data). Requirement for running the QC and curation tool is the definition of the ontology to define the type of the measurement that is used for the analysis. Another part of the QC and curation check is the check for availability of open file formats. The tool checks the attachments for file types JCAMP, MzML, MzXML (either added by the user or created by the Chemotion ELN processing functions). A detailed description of the feature will follow. ## Details modal for reactions ### Scheme tab -The Scheme tab initially contains the scheme of the selected reaction. While the molecular structure of samples (in samples details modal) can be edited by selecting the structure field and opening the [Ketcher](./ketcher.mdx) editor, the reaction Scheme (the image) cannot be changed directly. If the user wants to change a reaction, one has to select the embedded samples and change their structure or use other samples. +The Scheme tab contains the scheme of the selected reaction. While the molecular structure of samples (in samples details modal) can be edited by selecting the structure field and opening the [Ketcher](./ketcher.mdx) editor, the reaction Scheme (the image) cannot be changed directly. If the user wants to change a reaction, one has to select the embedded samples and change their structure or use other samples. :::info Changing a reaction is not possible by directly changing its scheme, rather it must be carried out indirectly by selecting or changing the samples. @@ -184,7 +184,7 @@ A reaction can be populated with samples in two different ways: The user can create new samples by pressing in the corresponding category **Starting materials**, **Reactants** or **Products**. In this case, the **Starting materials** and the **Products** samples will be added to the samples list. The **Reactants** will be saved as samples, and they are initially displayed in the samples list, but when you save the reaction and reload the page, all **Reactants** are not displayed in the list anymore in order to avoid unnecessary accumulation of samples, which are very often used as reactants. The **Reactants** samples are still accessible from within the reaction **Scheme** by pressing the reactant name. The **Reactants** can be selected from the drop-down menu **Reagents**, and they are also not added to the samples list. -The creation of samples does not directly result in a representation in the reaction scheme. Please save the reactin once after adding samples to it. After saving the reaction, all added samples appear also in the image of the reaction scheme. +The creation of samples does not directly result in a representation in the reaction scheme. Please save the reaction once after adding samples to it. After saving the reaction, all added samples appear also in the image of the reaction scheme. :::caution Recommendation If you want to see a reactant displayed in the samples list, change its status from Reactants to Starting materials. By definition, Reactants are not displayed in the samples list. @@ -294,7 +294,7 @@ You can create as many analyses for a sample as you need with the button or . This point if overlooked can lead to the loss of the data you have set. + The analysis methods, from which you can choose, are given by the drop-down menu **Type (Chemical Methods Ontology)**. You shouldn't forget one important property of the Chemotion ELN: the uploaded data files and entered information are not saved until you confirm that with or . This point, if overlooked, can lead to the loss of the data you have set. You can delete your datasets from within your analysis by clicking , or install it as a zip file with