LAUSR

BACKGROUND Gas chromatography-mass spectrometry (GC-MS) is a powerful tool for component analysis of unknown compounds, especially in the fields of analytical chemistry or detection of biological samples. To effectively identify compounds in GC-MS, one of the most important ways is to use a matching algorithm to compare the similarity between the reference spectrum and the query spectrum. OBJECTIVE To propose a novel way to improve compound accuracy. METHOD This article proposes a method based on m/z set match. First of all, select the maximum m/z and the m/z corresponding to the highest peak intensity for pre-search. Next, employ the space vector model to carry on a refined search in the remaining spectra after pre-search. Then, distinguish stereoisomers according to the order of G value. RESULTS Compared with the Ten peaks and the method based on m/z number matching pre-search, the method based on m/z set matching showed higher accuracy and fewer remaining (missing) spectra. Furthermore, the refined search which based on m/z set matching method possesses shorter calculation time compared with no pre-search. HIGHLIGHTS A method based on m/z set match reduces the remaining spectra and speeds up the identification of compounds.