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MDAL: A novel algorithm for the computation of empirical formulas in high‐resolution mass spectrometry
Author(s) -
Huang ZhiHeng,
Wu WeiQin
Publication year - 1986
Publication title -
biomedical and environmental mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0887-6134
DOI - 10.1002/bms.1200130407
Subject(s) - computation , algorithm , mass spectrometry , resolution (logic) , simple (philosophy) , heteroatom , high resolution , mass spectrum , computer science , chemistry , remote sensing , artificial intelligence , chromatography , geology , ring (chemistry) , philosophy , organic chemistry , epistemology
A simple, efficient algorithm, MDAL ( M ass D efect Al gorithm), has been developed which calculates all possible empirical formulas for each accurate mass in the spectrum. This algorithm incorporates heteroatom parameters only, while the terms for C and H are eliminated. This significantly shortens the time required for calculation, especially when high‐mass peaks are considered.