Compound Discoverer 3.5 released

We are happy to announce that Compound Discoverer 3.5 has been released. You can download it from here. Here is an overview of some of the new capabilities in CD3.5:

  • In-silico fragmentation (“FISh Scoring”) uses a new algorithm with increased coverage for negative ionization mode and increased speed of fragmentation.
  • Apply PFAS Scoring node for PFAS prioritization.
  • PFAS Plot shows the normalized mass defect (MD/C) versus normalized mass (m/C), with option for CF2-transformed.
  • The top-level Formulas table consolidates detected or predicted formulas from all annotation sources within a workflow.
  • You can now export a Compounds table to the Thermo Scientific™ Chromeleon™ Chromatography Data System (CDS).
  • You can now export a GC/EI Compounds table to Chromeleon.
  • New targeted stable isotope labeling workflow
  • The user interface now scales the font size used in most charts and views in CD.
  • Internal Loss Search:
    – Lists & Libraries > Neutral Losses. New option to select neutral loss between the precursor and a fragment or between two fragments.
    – The Search Neutral Losses node now also reports internal loss.
  • Added 17 neutral losses that are characteristic for PFAS
  • and more.

For details, please see the Release Notes.

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About Ralf Tautenhahn

Platform Manager Metabolomics Software

Posted on November 14, 2025, in Uncategorized. Bookmark the permalink. Leave a comment.

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