Mass-to-Charge Ratio Set Matching: A Novel and Efficient Compound Identification Method

GC-MS is a powerful tool for component analysis of unknown compounds, especially in the fields of analytical chemistry and 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.

To propose a novel way to improve compound identification accuracy.

This article proposes a method based on an m/z set match. First of all, select the maximum m/z and the m/z corresponding to the highest peak intensity in a pre-search. Next, employ the space vector model to carry on a refined search in the remaining spectra after the pre-search. Then, distinguish stereoisomers according to the order of the G value.

Compared with the 10 peaks and the method based on an 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 is based on the m/z set matching method possesses shorter calculation time compared with no pre-search.

The method can reduce the remaining spectra and speed up the identification of compounds.

The accuracy is higher, the number of remaining spectra is less, and the computational time is shorter.