Highly accurate chemical formula prediction tool utilizing high-resolution mass spectra, MS/MS fragmentation, heuristic rules, and isotope pattern matching

Analytical Chemistry

Volumn 84, Issue 10, 2012, Pages 4396-4403

  Pluskal, Tomáš ^a   Uehara, Taisuke ^b   Yanagida, Mitsuhiro ^a  

^a OKINAWA INSTITUTE OF SCIENCE AND TECHNOLOGY GRADUATE UNIVERSITY   (Japan)

^b EISAI CO LTD   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE MEASUREMENT; CHEMICAL FORMULAE; DATA SETS; HEURISTIC RULES; HEURISTIC TECHNIQUES; HIGH RESOLUTION MASS SPECTROMETRY; HIGH-RESOLUTION MASS SPECTRUM; ISOTOPE PATTERN; MASS ACCURACY; MASS-TO-CHARGE RATIO; METABOLOMICS; MS/MS FRAGMENTATION; ORBITRAP; ORBITRAP MS; PREDICTION TOOLS; SMALL MOLECULES; SOURCE CODE REPOSITORIES; SOURCE CODES;

ALGORITHMS; HEURISTIC METHODS; ISOTOPES; MASS SPECTROMETERS; PATTERN MATCHING;

MASS SPECTROMETRY;

CARBON;

ALGORITHM; ARTICLE; CHEMISTRY; COMPUTER PROGRAM; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; MASS SPECTROMETRY; METABOLISM; SCHIZOSACCHAROMYCES;

ALGORITHMS; CARBON ISOTOPES; CHROMATOGRAPHY, HIGH PRESSURE LIQUID; MASS SPECTROMETRY; SCHIZOSACCHAROMYCES; SOFTWARE;

EID: 84861147702     PISSN: 00032700     EISSN: None     Source Type: Journal    
DOI: 10.1021/ac3000418     Document Type: Article

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