Literature DB >> 26819878

A Data Structure for Rapid Mass Spectral Searching.

Daniel L Sweeney1.   

Abstract

The combination of partitioning and systematic bond disconnection has been used to identify compounds from accurate-mass fragmentation data. This combination is very effective in excluding wrong answers that occur by chance. However, both processes are CPU intensive. This paper describes a novel data structure for representing molecules in a computer readable format that is conducive to very rapid mass spectral searching while still retaining the advantages of partitioning and systematic bond disconnection.

Entities:  

Keywords:  identification; mass spectrometry; molecular structure; partitioning; systematic bond-disconnection

Year:  2014        PMID： 26819878      PMCID： PMC4321340          DOI： 10.5702/massspectrometry.S0035

Source DB:  PubMed          Journal:  Mass Spectrom (Tokyo)        ISSN： 2186-5116


  3 in total

1.  Small molecules as mathematical partitions.

Authors:  Daniel L Sweeney
Journal:  Anal Chem       Date:  2003-10-15       Impact factor: 6.986

2.  Identification of "known unknowns" utilizing accurate mass data and ChemSpider.

Authors:  James L Little; Antony J Williams; Alexey Pshenichnov; Valery Tkachenko
Journal:  J Am Soc Mass Spectrom       Date:  2011-11-02       Impact factor: 3.109

3.  Mass spectral metabonomics beyond elemental formula: chemical database querying by matching experimental with computational fragmentation spectra.

Authors:  Dennis W Hill; Tzipporah M Kertesz; Dan Fontaine; Robert Friedman; David F Grant
Journal:  Anal Chem       Date:  2008-06-12       Impact factor: 6.986
  3 in total
  1 in total

1.  Topic modeling for untargeted substructure exploration in metabolomics.

Authors:  Justin Johan Jozias van der Hooft; Joe Wandy; Michael P Barrett; Karl E V Burgess; Simon Rogers
Journal:  Proc Natl Acad Sci U S A       Date:  2016-11-16       Impact factor: 11.205
  1 in total

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