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MASSIS: a mass spectrum simulation system. 2: Procedures and performance.

HaiFeng Chen1, BoTao Fan, Michel Petitjean

  • 1ITODYS, CNRS UMR 7086, Université Paris 7, 1 rue Guy de la Brosse, 75005 Paris, France.

European Journal of Mass Spectrometry (Chichester, England)
|November 19, 2003
PubMed
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The MASSIS system simulates mass spectra for organic compounds, achieving over 90% accuracy for routine compounds. This advanced spectral simulation aids in identifying molecular substructures and predicting fragment intensities.

Area of Science:

  • Analytical Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Mass spectral simulation is crucial for interpreting complex organic compound data.
  • Existing methods may lack efficiency in substructure matching and intensity prediction.

Purpose of the Study:

  • To report the development and performance evaluation of the MASSIS (Mass Spectral Simulation System).
  • To assess the system's accuracy in identifying substructures and predicting mass spectral peaks for organic compounds.

Main Methods:

  • Utilized the Ullmann algorithm for substructure matching against four pivot databases.
  • Implemented shortest path and depth-first search algorithms for cleavage rules (e.g., McLafferty rearrangement).
  • Employed subgraph isomorphism and string matching for tautomeric fragment identification and peak intensity determination.

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Main Results:

  • Achieved high performance (>90%) in predicting mass spectral peaks for routine organic compounds (intensity > 5%).
  • Demonstrated effective substructure matching using specialized cleavage rules and algorithms.
  • Successfully determined peak intensities through atom environment matching with a fragment-intensity database.

Conclusions:

  • The MASSIS system demonstrates high accuracy and efficiency for mass spectral simulation of organic compounds.
  • The integrated approach, combining various algorithms, effectively handles complex spectral features.
  • MASSIS shows significant potential for aiding in the structural elucidation of unknown organic molecules.