spec2vec

spec2vec is a novel similarity measure for comparing mass spectrometry data, which learns peak representations using Word2Vec.

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1220 commits | Last update: October 13, 2020

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What spec2vec can do for you

  • Allows to learn abstract mass spectra representations from large mass spectral data sets (unsupervised learning).
  • Computes mass spectra similarities that show a high correlation with actual molecular similarity.

Spec2vec is a novel spectral similarity score inspired by a natural language processing algorithm -- Word2Vec. Where Word2Vec learns relationships between words in sentences, spec2vec does so for mass fragments and neutral losses in MS/MS spectra. The spectral similarity score is based on spectral embeddings learnt from the fragmental relationships within a large set of spectral data.

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Tags
  • Machine learning
  • Text analysis & natural language processing
Programming Language
  • Python
License
  • Apache-2.0
Source code

Participating organizations

Contributors

  • Florian Huber
    Netherlands eScience Center
  • Justin J. J. van der Hooft
    Wageningen University & Research
  • Jurriaan H. Spaaks
    Netherlands eScience Center
  • Faruk Diblen
    Netherlands eScience Center
  • Stefan Verhoeven
    Netherlands eScience Center
  • Cunliang Geng
    Netherlands eScience Center
  • Christiaan Meijer
    Netherlands eScience Center
  • Simon Rogers
    University of Glasgow
  • Hanno Spreeuw
    Netherlands eScience Center
  • Adam Belloum
    Netherlands eScience Center
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Contact person
Florian Huber
Netherlands eScience Center

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