2024-01-23 AQbD Manager Specification

Purpose: Software that requires Analytical Chemist to follow exact steps in AQdB (A quality by design) process. Software facilitates steps in before, after and between ChromSword Software usage and also would allow to use it as stant-alon.

 

Notes:

  1. Technologies: C# .net WPF application (in same Visual Studio Solution)

  2. In same Visual Studio Solution as CSA 6, but NOT in the same installation package.

  3. Stand-alone reports that import information about chromatograms and conditions directly in *.AQDB workflow file

  4. Working with *.PRJX, *.RPTX files (imports and exports with pre-entered methods with as much as data you have)

  5. Potentially should be able to work in future without CSA (RPTX, PRJX) at all just using Waters Empower etc (but not at this stage)

  6. Exports as Word, Excel, PDF that would be E-Signable using other apps

  7. Potentially functionality to connect with CSA ClientServer database (not in first version)

  8. Functionality to launch CSA programs with Projects that are prepared in AQdB (if file present in file system or creating new file)

  9. Functionality to launch and open Reports in CSA ReportViewer (if file present in file system)

UX Views

🟡Designers should probably change side panel into some sticky header panel (in Windows metro style)

WindowHome

First screen showed when opening program. Allows to browse folder containing *.AQDB files and see status of each workflow file. Each workflow file in seperate folder, preferably also PRJX, RPTX files alongside, but not mandatory.

Visualization of process and stage of AQdB as diagram with active step marked (ComponentWorkflowStepOverview)

1. ComponentWorkflowStepOverview

Step one in WindowAqbdWorkflow process (can also be opened from WindowHome). Shows current state of progress.

ComponentWorkflowStepOverview

 

2. ComponentWorkflowStepDefinition

Shows percentage of completness and step status

  1. “Project Name”, Text Edit field

  2. “Description” WYSIWYG Text editor

  3. “Compounds”, Add names, and structures (optionally)

Organic chemistry compound editor displayed in Chromium Frame inside C# WPF app, here

🟡What are common formats we should support?

https://web.chemdoodle.com/tutorial/2d-structure-canvases/sketcher-canvas https://partridgejiang.github.io/Kekule.js/demos/demoLauncher.html?id=composer image-20240118095027041

  1. “Physico-chemical properties” WYSIWYG Text editor

  2. “Critical attributes” WYSIWYG Text editor - Need descriptions (best practices, examples)

  3. “Critical parameters” WYSIWYG Text editor

  4. “Literature review”

    1. Function to add Mendeley link and Notes

 

2_ComponentWorkflowStepDefinition

 

 

3. ComponentWorkflowStepRiskAssestment

 

  1. “Critical quality attributes” WYSIWYG Text editor

  2. “Possible degradation products” WYSIWYG Text editor

  3. “Notes” WYSIWYG Text editor

  4. “Risk mitigation” Custom Fishbone chart

https://github.com/mdy405/YATE YATE text editor

image-20240118101547047

3_ComponentWorkflowStepRiskAssestment

 

4. ComponentWorkflowStepScreening

In View Mode Report Files and Chromatograms with peak tables. User first predefine Columns, Gradients, all parameters that user wants to scout initially. Possible to generate ChromSword Scout runs or add existing ones

4_ComponentWorkflowStepScreening

5. ComponentWorkflowStepOptimization

User defines opmtimization methods and ranges that have been found in previous step for automated in-depth optimization of method parameters. Ability to Import export ChromSword Developer files.

5_ComponentWorkflowStepOptimization

6. ComponentWorkflowStepMODR

User can only choose from previously tested method parameters using dropdowns, can generate testing regions, import/export ChromSword AutoRobust files and finaly define MODR

6_ComponentWorkflowStepDesignSpace