Thermo Scientific Chromeleon CDS for MS

Significance of the topic

Mass spectrometry plays a critical role in modern analytical laboratories, offering detailed molecular information across pharmaceuticals, environmental testing, biopharma and more. Integrating MS with chromatography data systems streamlines workflows, enhances compliance and centralizes data management for high-throughput laboratories facing regulatory demands.

Goals and overview

This article presents Thermo Scientific Chromeleon CDS for MS, the first chromatography data system to natively support all separation and detection techniques—including MS—within a single compliance-ready client/server environment. Key objectives are to unify MS and chromatography workflows, simplify regulatory adherence and boost laboratory productivity.

Methodology and instrumentation

Chromeleon CDS leverages Thermo Scientific MS drivers to control over 30 MS instruments, from single quadrupole and triple quadrupole systems to high-resolution Orbitrap and GC-MS/MS platforms. The software provides live and post-acquisition MS views (TIC, XIC, mass spectra), advanced processing algorithms, compliance features (21 CFR Part 11, GxP), and flexible reporting via secure XVault infrastructure.

Key benefits and discussion

Chromeleon CDS delivers a comprehensive suite of MS productivity tools, including autofilters, tentative peak identification, system suitability tests with intelligent run control, peptide mapping and intact mass deconvolution. Unified data storage and automated backups ensure data integrity. Streamlined eWorkflow procedures guide users through locked-down methods, reducing errors and training effort. SmartLink dynamically links chromatographic and MS data views, accelerating data review. Seamless import/export capabilities enable interoperability with Xcalibur RAW, BioPharma Finder, Compound Discoverer and third-party packages.

Practical applications

• Compliant bioanalysis workflows for drug and metabolite quantitation in biological matrices with LIMS integration.
• Dioxin and PCB analysis using isotope dilution and advanced internal standard calculations within templates.
• Intact protein deconvolution and high-resolution Multi-Attribute Method (MAM) for biopharma product quality monitoring.
• Environmental screening of semi-volatile organic compounds in water, soil and waste samples according to USEPA guidelines.

Future trends and opportunities

Continued growth in high-resolution and imaging MS will demand deeper integration with central software platforms. Cloud-based data processing, AI-driven feature extraction, advanced automation through digital twins and further expansion of instrument support will drive next-generation analytical laboratories toward fully automated, compliant workflows.

Conclusion

Thermo Scientific Chromeleon CDS for MS unifies chromatography and mass spectrometry in a single compliance-ready ecosystem, delivering advanced data processing, streamlined workflows and robust regulatory support. By consolidating instrument control, data acquisition, processing and reporting, it enhances productivity and ensures data integrity across diverse application areas.

Instrumental setup

Chromeleon CDS controls over 30 MS instruments, including:

• High-resolution accurate mass (HRAM) systems: Exactive series, Orbitrap Exploris
• Triple quadrupole and single quadrupole LC-MS
• GC-MS/MS and GC-MS systems
• Ion chromatography-mass spectrometry (IC-MS)

References

No references provided.