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Peak Identification by LC–MS/MS for Unknown Compounds
LC–MS/MS peak identification is a powerful approach for characterizing unknown compounds in complex samples. The workflow begins by examining the chromatogram and identifying significant peaks based on retention time (RT), peak intensity, and peak shape. For each selected peak, the corresponding mass spectrum is extracted to determine the precursor ion (m/z).
Identification by LC–MS/MS
The NIST Mass Spectral Library is a widely used database for identifying unknown compounds by comparing their mass spectra with reference spectra. In LC–MS/MS analysis, the experimental MS/MS spectrum of an unknown peak can be matched against the library to find potential compound identities based on characteristic fragmentation patterns and m/z values. A high-quality spectral match provides supporting evidence for compound identification.
Unknown Peak Identification
Compound Discoverer is a unique approach to small molecule structure identification software. Learning from our success with Proteome Discoverer for Proteomics Research, we created Compound Discoverer as a fully flexible and customizable toolkit for processing your data the way you need it.