Outlier removal + Normalised intensity plotting + Automated fitting

[PanosBizi]

Hi Ahmad,

• It would be super useful if we could remove the outliers from the 8 replicas, in the titration experiments done with the robots (in the BMG data files). What looks to be working is the removal of the highest and lowest values in each set of 8 replicas, eventually keeping the ''best'' 6.

• Once you remove the outliers, in order to make the data coming from different host systems (different dyes, zeolite frameworks or pH conditions), it would make sense to normalize the signal intensity from 1 (average of best6 values referring to analyte concentration=0/average of best6 values referring to analyte concentration=0) to (average of best6 values referring to analyte concentration=X/average of best6 values referring to analyte concentration=0). Through that you can compare the quenching ratio occurring from each analyte, allowing for better comparison of different systems or different analytes. BE CAREFUL, we should not simply normalize the signal intensity based on the maximum one, cause we will end up having plots like the following:

• Finally, one big challenge is to automate the process... what I personally think that would work, is to manually add the concentration steps (not ranges!!!) for each analyte (since they are the same for each analyte), instead of messing with excel files for the robots. This can make the app more universal too! The dye concentration is also the same for all the experiments... so we can again add it manually. Eventually, I imagine an app that will read the files, detect hosts (zeolite + dye) and guests (analyte) and will ask the user to add manually the concentrations for these parameters. You can also add an option where the app asks if you titrate host to a stable conc. of analyte or the other way around, but in the end of the day, what is important is to be able to load X amount of excel files, then let the app ask for the necessary information (concentration information) and fit the data. Since we are dealing with numerous analytes and systems, we can have an option to ''copy'' the concentration steps from one analyte to the other (like in the following picture)

What is tricky, is the dye alone measurements. There you can have the app popping up a second window, where the user will need to add the relevant data from the BMG refering to the dye alone measurements and the corresponding concentrations.

That's all! If you need any further information or clarifications, let me know! Thank you!

PB