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Normalized mass mapping of Orbitrap data to define complex, polyglycerol‐based raw material compositions
Author(s) -
Strife Robert J.,
Mangels Michele L.
Publication year - 2010
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.4526
Subject(s) - orbitrap , chemistry , fourier transform ion cyclotron resonance , mass spectrometry , analytical chemistry (journal) , resolution (logic) , fourier transform , raw material , chromatography , organic chemistry , artificial intelligence , mathematical analysis , mathematics , computer science
Kendrick Mass Mapping of complex sample compositions, via data derived by Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS) at 1 000 000 resolution, is becoming more common. The Orbitrap mass spectrometer (Fourier Transform Axially Harmonic Orbital Trapping) also uses FT methods and indirect detection, though operating at a maximum resolution of 100 000. We define the more general case of Normalized Mass Mapping to any repeating oligomer unit (e.g., C 3 H 6 O 2 ) and apply it to Orbitrap‐based mapping of a complex polyglycerol ester, 'green' raw material. Mass measurement errors showed sub‐ppm precision and accuracy in many cases, parameters that are critical to obtaining well‐defined maps. Map‐derived, raw‐material‐characterization parameters such as iodine value are compared with wet‐chemical results and show reasonable agreement for our purposes. The methodology appears applicable to raw material control and eliminates wet chemical methods. Copyright © 2010 John Wiley & Sons, Ltd.