The complete small molecule identification and characterization solution

Integrated solutions for small molecule research

Elevate your small molecule mass spectrometry research with Thermo Scientific Compound Discoverer 2.1 software, which offers a full suite of tools to address small molecule differential analysis, identification, and pathway mapping. Our latest version of Compound Discoverer features retention time alignment, unknown peak detection, statistical tools and visualizations, integrated compound identification, ChemSpider, and an automated mzCloud library search. It is also the only analysis software that fully utilizes data generated by high-resolution accurate-mass Thermo Scientific Orbitrap mass spectrometers.

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See how it works

Compound Discoverer 2.1 solves challenges in different research fields

Metabolomics Environmental and food safety Pharma MetID Forensic toxicology
Calculate statistical differences between multiple sample sets. Identify impurities, metabolites and degradation products in complex samples. Analyze the metabolic fate and structural composition of food impurities and degradation products. Detect environmental contaminants in soil and water. Identify related components in biological samples and determine their structures to quickly isolate metabolites of interest.

Detect unknown metabolites of drugs of abuse and structurally related designer drugs.

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Benefits of Compound Discoverer 2.1 software


Compound Discoverer – What are the benefits of upgrading?

What are the benefits of upgrading from 2.0 to 2.1?

  • Improved identifications: elemental composition prediction based on fine isotopic pattern (MS1) and MS/MS, mzVault local library search and mzCloud similarity search
  • QC-based area correction at the compound level
  • Automatic compound annotation and batch FISh Scoring on all structure proposals (i.e., all ChemSpider hits) for an unknown compound
  • New nodes for searching BioCyc and Compound Class Scoring (flags and scores unknown compounds based on common fragments)

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