Orbitrap Illustration

Mass Frontier

Confident small molecule unknown compound identification and structural elucidation can be labor intensive and time consuming. Simplify and streamline this challenge through the use of Thermo Scientific™ Mass Frontier™ software which utilizes the most high quality, fully curated experimental spectral and fragmentation libraries available to provide greater insights, understanding and confidence when turning your data into actionable knowledge.

Mass Frontier Spectral Interpretation Software

Transform your high-quality mass spectral data into structural knowledge, quickly and easily using Thermo Scientific Mass Frontier spectral interpretation software. Take the challenge and guesswork out of small molecule structural elucidation for research into metabolism, metabolomics, forensics, natural products, impurities, and degradants. Innovative, high quality and fully curated experimental spectral and fragmentation libraries simplify the deconvolution, evaluation, interpretation and management of infusion, and LC nominal mass or high-resolution mass spectral data. Mass Frontier software complements Thermo Scientific™ Compound Discoverer™ software, providing an end to end solution for research and routine based small molecule discovery and identification.

See what's really there
  • Deconvolute your nominal mass or high-resolution LC-MSn or infusion data.
  • Capture all of your data no matter how complex, with simple interrogation for all components.

Know more unknowns
  • Transform your small molecule unknown data into actionable knowledge.
  • Search your deconvoluted data against the world's most comprehensive and structurally diverse LCMS mass spectral database, mzCloud™.
  • Identify your unknowns against fully curated databases for absolute confidence.
  • The extensive MS2 and MSn precursor ion structure and spectral tree information in mzCloud is used to perform substructure and subtree searching, means fully utilizing your MSn data to identify your unknowns with confidence. With the new powerful MolGate and mzLogic algorithms, proposing the best candidates.

Go from spectra to structure
  • The HighChem Fragmentation Library™ includes >52,000 fragmentation schemes, around 220,000 individual reactions, and 256,000 chemical structures, all from peer reviewed literature.
  • The extensive fragmentation prediction is used to automatically annotate spectral tree with fragment structures for confident identification and understanding of the fragmentation pathway.
  • FISh (fragment ion search) detection enables detection of only structurally related compounds and indicates the site of transformations for drug metabolites and impurities.
Build your pathways
  • Interactively search more than 370 curated biochemical pathways or create and edit your own.
  • Create and understand fragmentation pathways and mechanisms using advanced fragmentation understanding, drawn from more than 99% of published fragmentation pathways with Metabolika.

Store, share and utilize your knowledge
  • Translate your data into actionable knowledge through the ability to create, curate and store your own spectral libraries and pathways with Curator.
  • Ensure the highest quality with fully annotated precursor and fragmentation information, including all adducts, as well as mass recalibration and collision energy breakdowns for every spectral peak.
  • Search your unknowns against your own spectral libraries for confident spectral matching including exact match and substructure match.

  • Mass Frontier complements Compound Discoverer through its ability to provide a more detailed understanding of compound identification, or where fragmentation pathway or pathway mapping is required.