MS-Cheminformatics

Analytical Science meets Computer Science

Design Overview

Scientific analytical instruments are foundational tools across industries. Advanced instruments are often developed first in research environments where industrial-level quality processes may be applied later. As instruments transition into routine operation (including regulated environments), validation and qualification activities become essential.

Objective

A goal of QtPlatz is to provide a software design foundation for instrument control, diagnostics, data acquisition, data processing, and integration points to external systems (e.g., ELN), enabling an additional level of contribution to science through reliable, reproducible data handling.

Scope

The project demonstrates analytical instrument software design using modern C++. A central design choice is that the software is sample-centric: sample identification and the purpose of analysis are captured early, and that intent drives the sequence of methods applied to samples.

Application areas

The core system focuses on sample workflow, acquisition, processing pipelines, and traceable results. High-level scientific interpretation tasks (e.g., SAR analysis) are intentionally outside the scope of the core data system.

Table of contents: Architecture · Data Model · Validation · Conclusion