Connecting Discovery and Compliance: Compound Discoverer Software Meets Chromeleon CDS

In many laboratories, researchers rely on Thermo Scientific Compound Discoverer software for untargeted and small molecule research. It excels at digesting raw data, uncovering unknowns, and identifying compounds with speed, flexibility and confidence. But when it comes to regulated environments, compliance and reporting are critical; that’s where Thermo Scientific Chromeleon software comes in.

Historically, moving results between the two meant: numerous manual steps, added time, increased risk of error, and a big gap between discovery research and regulated compliance.

With Chromeleon version 7.4 software and Compound Discoverer version 3.5 software that gap process is more streamlined.

How it works

1. Compliant MS data acquisition.

Chromeleon software manages all aspects of chromatography and mass spectrometry data acquisition, including:

• Instrument control (for LC, GC, MS, including single quadrupole, triple quadrupole and high-resolution accurate mass)
• Automated sequences and sample preparation
• Compliance-ready audit trails and electronic signatures
• Centralized project and user management
• Secure, traceable data storage ready for downstream processing

2. Discovery and identification.

Raw data files can be transferred to Compound Discoverer software for advanced discovery and identification using powerful algorithms and a comprehensive suite of spectral libraries (like mzCloud), chemical databases, fragment and neutral loss databases, and in-silico fragmentation prediction.

When discovery work is complete and finalized, Compound Discoverer software now has the option to export data as a Chromeleon list, giving users the option to export all ion types, base ion with fragments, or base ion with in-source fragments back to Chromeleon software.

3. Seamless return to Chromeleon software.  

Chromeleon 7.4 software introduces an import mechanism that brings Compound Discoverer results directly into the software. Users can import the components within the Chromeleon List directly into the MS Component table of the processing method. This enables you to take the discovery work done in Compound Discoverer software, bring it into Chromeleon software, and generate reports in a fully compliant environment.

The benefits

• Compliance you can trust: Chromeleon software provides the procedural controls, audit trails, and report generation that regulated labs demand.
• Discovery without compromise: Researchers can continue to use Compound Discoverer software for flexible data mining and confident compound identification.
• One holistic workflow: Instead of fragmented manual transfers, labs now have an end-to-end import/export mechanism connecting research and compliance.
• Identity confirmation across platforms: Evidence of spectra is available in both software, ensuring consistency and confidence in results.

From discovery to decision

With this new connectivity, you no longer must choose between flexibility for research and rigor for compliance. Instead, you can perform advanced discovery work and seamlessly push results into Chromeleon software to finalize reports, meet procedural compliance, and share data with stakeholders.

It’s the best of both worlds: discovery and compliance, integrated.

Learn More

Have questions or want to learn more? Contact us to learn how this integrated approach can support your analytical goals, or take a look at our Chromelon software and Compound Discoverer software storefronts!

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