High mass accuracy filtering for improved spectral matching of high-resolution gas chromatography-mass spectrometry data against unit-resolution reference databases
作者： Joshua J. Coon , Michael S. Westphall , Nicholas W. Kwiecien , Derek J. Bailey
DOI:
关键词: Chemistry 、 Molecule 、 Ionization 、 Analyte 、 Mass spectrum 、 Mass spectrometry 、 Analytical chemistry 、 Gas chromatography–mass spectrometry 、 Resolution (mass spectrometry) 、 Chemical formula
摘要: The invention provides methods, systems and algorithms for identifying high- resolution mass spectra. In some embodiments, an analyte is ionized analyzed using high-resolution spectrometry (MS) at high accuracy (such as ≤ 75 ppm or 30 ppm) the obtained spectra are matched with one more prospective candidate molecules chemical formulas. provide, example, methods wherein possible fragments that can be generated from formulas determined well masses of each these fragments. then compared calculated fragment formula, portion corresponds explained by determined.
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