AI-Powered GC-MS Analysis: What’s New at ChemInnovation

Artificial intelligence is rapidly changing how GC-MS data is analyzed and interpreted. AtChemInnovation, we develop AI-powered software for automated GC-MS structure elucidation, designed to reduce manual effort and improve analytical clarity.

In this product update, we share upcoming features in METIS, our AI-based GC-MS analysis platform, recent developments, and opportunities to connect with our team.

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NewFeatures in METIS for GC-MS Data Interpretation

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AI-BasedEI Mass Spectra Prediction

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Starting inSeptember 2025, METIS will introduce automated EI mass spectra prediction as part of the GC-MS workflow.

Based onAI-generated structure proposals, METIS simulates EI spectra and enables direct comparison with experimental GC-MS data. This allows users to:

• Validate or discard structure candidates faster
• Increase confidence in structure identification
• Work beyond classical spectral libraries when reference data is missing

This feature is particularly relevant for applications in food and flavor analysis, fine chemicals, pharmaceuticals, and environmental analytics,where unknown compounds are common.

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Redesigned User Interface for GC-MS Analysis

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We are releasing a new METIS frontend focused on usability, performance, and clarity.

There designed interface allows users to

• Zoom into peaks of interest
• Explore spectra, fragmentations, and results more efficiently
• Access relevant information with fewer manual steps

The goal is to support routine GC-MS workflows without adding complexity.

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VirtualSpectral Libraries at Scale

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UsingAI-driven prediction models, ChemInnovation has generated more than 15 virtual EI spectral libraries, covering over 10 million predicted mass spectra.

These libraries span chemical domains such as

• Aroma and food chemistry
• Agrochemicals
• Pharmaceuticals and drugs
• Natural products
• Cosmetics and fine chemicals

Virtual libraries enable users to explore chemical space beyond static databases and support large-scale comparison and hypothesis-driven analysis.

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Meet ChemInnovation at Industry Events

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ChemSpecEurope 2025 – Cologne

Our teamwill attend ChemSpec Europe on June 4, 2025, in Cologne. We look forward to discussing challenges in GC-MS analytics, AI-based data interpretation, and structure elucidation with peers from industry and research.

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OUT OFTHE BOX.NRW Award – Finalist

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ChemInnovation has been selected as a finalist for the OUT OF THE BOX.NRW Award.
On June 5, 2025, we will pitch live at Hinterland of Things 2025in Bielefeld alongside startups working on industrial innovation, AI, and deeptech.

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What to Expect from ChemInnovation Updates

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With our blog and updates, we aim to share practical insights into AI-driven analytical chemistry, including:

• Trends in GC-MS automation and structure elucidation
• Real-world use cases from analytical laboratories
• Product updates, demos, and ndustry events

Try METIS: AI-Powered GC-MS Demo Periods

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We regularly offer guided demo periods for laboratories interested inAI-based GC-MS analysis.

Upcoming demo window:

• June 15 – July 15, 2025
• 14-day access to the cloud-based METIS platform
• Automated analysis of up to three GC-MS chromatograms
• Shareable demo access for internal evaluation
• Guided onboarding and review sessions
• Results available for 30 days

The next demo period will run from September 1–30, 2025.

If you are interested in testing AI-powered GC-MS structure elucidation, feel free to contact us for further details.

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AI forGC-MS Structure Elucidation: What’s Next

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This is only the beginning. We will continue to expand METIS with new AI models, workflows, and features to support automated, reproducible, and scalableGC-MS analysis.

Stay tuned for future updates.

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