Thermo Scientific Chromeleon CDS for MS

Importance of the Topic

Mass spectrometry (MS) combined with chromatographic separation plays a pivotal role in modern analytical laboratories across pharmaceuticals, environmental monitoring, and biochemical research. Ensuring data integrity, regulatory compliance, and streamlined workflows is critical for high‐throughput applications and decision‐making in quality control and research environments.

Objectives and Study Overview

This article introduces Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS) as the first unified client/server software that merges chromatography and mass spectrometry into a single compliance‐ready platform. The key goal is to demonstrate how integrating MS control, data acquisition, processing, and reporting within one environment enhances productivity and maintains full regulatory adherence.

Methodology and Instrumentation

Chromeleon CDS employs native Thermo Scientific™ MS drivers to communicate with over 30 MS models, including single and triple quadrupoles as well as high‐resolution accurate mass (HRAM) systems. The software offers:

• Real‐time remote instrument monitoring, method editing, and run control
• MS‐specific data views for live channels, total ion chromatograms, extracted ion chromatograms, and deconvoluted protein spectra
• Automated workflows (eWorkflow) that lock and validate protocols for routine analyses
• Secure data storage and automated backup through the XVault™ infrastructure

Main Results and Discussion

Implementation of Chromeleon CDS for MS delivers several measurable improvements:

• Enhanced productivity via MS Autofilters, Tentatively Identified Peaks, Intelligent Run Control, and automated system suitability tests
• Streamlined data processing with component‐centric algorithms and consolidated reporting tables that handle large data sets efficiently
• Regulatory readiness, supporting full 21 CFR Part 11 and GxP requirements for acquisition, processing, audit trails, and secure electronic signatures
• Simplified multi‐instrument management with one software package, reducing user training and minimizing the risk of data loss during network outages

Practical Benefits and Applications

Chromeleon CDS’s unified approach unlocks specialized workflows:

• Bioanalysis: End‐to‐end compliant workflows for drug and metabolite quantitation in biological fluids, with bidirectional LIMS integration and secure audit trails
• Dioxin and PCB Analysis: Automated isotope dilution methods with 13C-labeled surrogate calculations, ion ratio checks, and LOQ flagging embedded within data processing
• Protein Characterization: Integrated intact protein deconvolution (IPD) based on two optimized algorithms (Xtract and ReSpect) for isotopically resolved and unresolved data
• Environmental Testing: Fast semi-volatile organic compound (SVOC) analysis in water, soil, and air matrices following USEPA guidelines

Future Trends and Opportunities

The evolution of MS data systems will likely focus on increased automation, cloud‐based data sharing, and artificial intelligence–driven processing. Anticipated developments include predictive maintenance alerts, machine learning–assisted peak annotation, and fully virtualized laboratories with seamless integration of chromatography, MS, and informatics platforms.

Conclusion

By unifying chromatography and mass spectrometry in a single compliance‐ready environment, Chromeleon CDS addresses the challenges of data integrity, regulatory compliance, and lab productivity. Its comprehensive toolset and integrated workflows simplify routine analyses while enhancing confidence in complex quantitative and qualitative applications.

Instrumentation Used

• Thermo Scientific™ Chromeleon™ Chromatography Data System software
• Thermo Scientific™ MS drivers for instrument control
• Over 30 Thermo Scientific™ mass spectrometers, including Orbitrap Exploris™, Exactive™, single and triple quadrupole GC-MS and LC-MS systems