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Restricted spectral accuracy analysis to identify the single correct organic compound elemental‐composition from Orbitrap accurate mass data lists obtained at very high resolution
Author(s) -
Strife Robert J.,
Wang Yongdong,
Kuehl Don
Publication year - 2018
Publication title -
journal of mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 1076-5174
DOI - 10.1002/jms.4249
Subject(s) - monoisotopic mass , chemistry , orbitrap , analytical chemistry (journal) , resolution (logic) , dimensionless quantity , population , mass spectrometry , chromatography , artificial intelligence , physics , thermodynamics , demography , sociology , computer science
Restricted spectral accuracy is applied to Orbitrap data (240 000 resolution at m / z 400) to more clearly break out the scoring and ranking of allowable elemental compositions (ECs) in a candidate list. The correct EC is usually top ranked and separated from other answers by 10 to 40% within the dimensionless 0 to 100% scale, providing a single, definitive EC. The A + 2 position (where A denotes the monoisotopic line position) is especially advantageous in restricted spectral accuracy. It has enough intensity and more complexity than ( A + 1) fine lines and is like a fingerprint. Avoidance of coalescence phenomena and careful ion population control are essential.