MS-Cheminformatics

Analytical Science meets Computer Science

Conclusion

A major step in qualification is creating a clear list of critical items and understanding dependencies among those items. LC/MS systems are highly sophisticated and tightly coupled: small physical effects (leaks, dead volume, injector behavior, gradient timing) can dominate performance, especially under fast separations.

Modern fast LC with narrow-bore columns reduces tolerances: dead volume and fittings matter more than conventional configurations described in older textbooks. Designers should therefore perform calculations directly from chromatography theory for the intended geometry and operating regime.

This document intentionally stays conceptual. Implementation details that change rapidly belong in the GitHub repository documentation.