2023-10-13 ChromSword Offline Task

Repositories

C# MahApp WPF-based, Material design repo: https://bitbucket.org/evaldsurtans/chromsword_offline_5/

Lazarus FreePascal based background service as Exe that accepts JSON on TCP socket When starting Main App in the background it will start a single instance of such service Models are usually developed by Ukrainians, but we compile and check them

https://bitbucket.org/evaldsurtans/chromsword-offline-service-fpc/

Intent

The program is intended to simulate chromatograms and peak tables without an actual HPLC instrument, just based on a few experimental runs that are entered in the “Runs” section, then the model is built into the “Models” section (depending on parameters that are changing - Isocratic concentration, Gradient concentration, Temperature, pH). Then in Optimization step or in Gradient step you can play around with model to find the best parameters to achieve the highest resolution (time difference between peaks, so that they are not overlapped)

Tutorial

1. Video how to use app with explanations:

   http://share.yellowrobot.xyz/quick/2023-4-17-6E55363B-A173-4103-8A13-AB6F307992D4.mkv

2. Using Offline program and RPTX files try to replicate video.

3. Compare if you enter N-1 runs as input, can you replicate Nth output of run with real run output using gradient simulation - if you cannot - try different calibrated columns, consult with Andrius, make sure we can reliably predict behavior of peaks before using API

RPTX generated by Developer (Fine optimization) http://share.yellowrobot.xyz/1631869217-chromsword/GrunFine.rptx http://share.yellowrobot.xyz/1631869217-chromsword/GrunFine-5-0-spectra.rptx

RPTX generated by Developer (Rapid optimization) http://share.yellowrobot.xyz/1631869217-chromsword/GrunRapid.rptx

Communication with background service

For communication, JSON that is encoded in a complex manner is used. To use it in an easy way use only class OfflineServiceController.

Example of call:

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var controller = new OfflineServiceController();
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var msg = controller.ConnectSocket(_filePRJO);
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var compounds = modelCompounds.Select(it => it.RefCoumpound).ToList();
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controller.InitModel(modelCompounds.First().RefModel, modelCompounds);
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var result = controller.GetResolution2D(
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       FilePRJO.ModelSelected.ViewSelected,
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       compounds
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       );
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if (result.Item1 != "")
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{
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    _errorLast = result.Item1;
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}

Documentation of Offline service is available here (please study and write questions): http://share.yellowrobot.xyz/quick/2023-10-13-5B2DDFA3-CB74-418D-8E36-9EE27E598F57.html

Difference between Offline 5.1 Lite and Offline 5.2

When changing version in AssemblyInfo.cs and building then depending on first to version numbers there will be different set of features

​x
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_isLiteVersion = !CodeUtils.IsChromSword5_2_FullVersion();

Additional features in 5.2:

1. Structure database of molecules to be included in models (model “mstruct_build”) based on calibrated columns (get values using service “get_binmix”). “Calibrated Column” in Common Method step

2. 2D design space after models have been built (in Lite version only 1D resolution models available)

Task

1. Lai Kristians Kalniņš atsūta tev Offline License Key

2. Lai Reinis parāda kā strādā un izmanto Offline praktiski

3. Install the latest release of the pre-compiled version http://client:newversionscsa@versions.chromsword.com/Chromsword_Offline_5.2.367.1009.exe

4. Finish the tutorial above (document as report and write questions)

5. Study Documentation of Offline service (write questions if any)

6. Compile WPF app (do not touch it for now FreePascal service, use pre-compiled exe). You can launch it before launching app itself (you might also see logs in CMD in that way)

7. Fix Bugs

   1. https://www.notion.so/evalds/Need-close-app-dialog-a081abc920bc41dfb3337f1c24d222fa?pvs=4

   2. Līdzīgi kā ReportViewer salabot NetCDF jeb aia formāta import: https://www.notion.so/evalds/AIA-NetCDF-format-problems-320ae72cd86d4477a5b0a7bd0f8c3e49?pvs=4

   3. Pārbaudīt un dokumentēt vai šī problēma vēl ir aktuāla - https://www.notion.so/evalds/Still-bug-with-peak-widths-and-temperature-runs-63ba1bb63d424c949adf695cba8d802b?pvs=4 šeit tas pats: https://www.notion.so/evalds/Temperature-peak-widths-Versions-5-2-367-1009-and-5-1-368-1010-9c7a433f1e0c45158929ce711281dddc?pvs=4 vēl: https://www.notion.so/evalds/Changing-number-plates-and-effect-on-widths-of-imported-runs-Versions-5-2-367-1009-and-5-1-368-10-30c7bac1622140758d3de1406ab88bd9?pvs=4