2024-02-14 ChromSword AQbD Manager Specification

Program components configuration

Program can be used as stand-alone application or as a part of ChromSword Client Server 5.5. In both cases it will use ChromSword Client Server 5.5 to store and retrieve data. ClientServer is FDA 21 CFR Part 11 compliant and all changes in AQbD Project Group will be logged in Audit Trail of ChromSword 5.5 Client Server. New version will store more data in database format rather than in files. AQbD Project groups will exist only in Database and will be stored in ChromSword 5.5 Client Server.

Functional requirements

First screen showed when opening program. Program requires user login of ChromSword Auto client server 5.5 and then only user can access any AQBD workspaces, existing projects runs and also import and export runs to data systems like Empower, OpenLab and Thermal Chromeleon.

In top of the screen there are wizard steps that user can follow to create new AQBD project group. Each project group can have multiple projects and each project can have multiple runs that are stored in reports and can be exported or imported to Empower, OpenLab and Chromeleon.

All steps of AQbD wizard can be exported and saved as Excel or Word document. When exporting to Excel or Word document user can choose to export only specific steps or all steps and also to export only specific fields or all fields and also to export only specific runs or all runs.

AqbdStepChooseProjectGroup

In order to access project groups user must login into ChromSword 5.5 Client Server. Client Server can be located on local machine or on remote machine. Remote machine could be deployed in internal network. All changes in AQbD Project Group will be logged in Audit Trail of ChromSword 5.5 Client Server. In this step user chooses or creates project group loading it from ChromSword 5.5 Client Server.

AqbdStepDefinition

Under each Project Group there will be multiple Samples and each sample will have multiple compound, each compound optionally will have chemical structure. Chemical structure can be also loaded from ChemDraw or MarvinSketch. Editing of samples, compounds and chemical structures will be done in popup windows. Next there are sample prepration steps and then compound prepration steps that optionally need to be executed before running the method.

Finally there are attachments that can be added to the project group. Attachments can be added from local file system or added as internet links.

AqbdStepRiskAssestment

Risk mitigation plan (Development plan) is not sequential execution of steps but rather a set of steps that are executed in parallel. Each step can have multiple risk mitigation plans and each risk mitigation plan can have multiple steps. In then end it will produce matrix of runs in full factorial design. Development plan each branch can be chosen form predefined list of parameters and each parameter can have multiple values to be tested. After changes in fishbone chart user can re-generate matrix of runs and it will keep as much as possible of previous runs.

After adding all leafs to the tree, user can generate matrix of runs and then export it to Empower, OpenLab or Chromeleon as a methods. Then later can import runs that support specific set of parameters and values.

Highlighted in matrix are runs that have not been executed. Also in fishbone chart invalid parameters are highlighted.

Columns should be loaded from ChromSword Column Database.

It is also possible to generate ChromSword Scout Project files and import Runs from ChromSword usiing ChromSword Client Server 5.5 without need to have direct access to files.

Before defining fishbone chart user sets Instruments that will be used in the project. Instruments are loaded from ChromSword 5.5 Client Server. If not using ChromSword Auto then user can type in manually parameters and values. User also must define Solvent Concentration gradients that will later be used in combination with other parameters to generate matrix of runs.

AqbdStepScreening

Scouting runs are synchronized with previous step and can be imported from ChromSword Client Server 5.5 or directly form Empower, OpenLab or Chromeleon. It is also possible to type in manually results of scouting runs.

The main feature of this step is to define Rating of each run and then to generate report of the best runs.

Data structures

Project will reuse existing data structures from ChromSword Client Server 5.5 and add on top of that specific data structures that are needed for AQBD Manager.

aqbd_runs are used both in risk assessment and in screening. In risk assessment it is used to generate matrix of runs and in screening it is used to store results of scouting runs. In risk assestment runs are template for methods that are exported to Empower, OpenLab and Chromeleon. In screening runs are used to store results of scouting runs and to generate reports of best runs.