MSL-ST: Development of Mass Spectral Library Search Tool to Enhance Compound Identification

Abstract

Identification of new organic compounds through suspect screening (SS) and non-targeted analysis (NTA) became the most challenging task in environmental and metabolomics research in the recent two decades. Identification of thousands of organic compounds is performed using the recent technology advancements in chromatography-mass spectrometry as the core analytical platform, assisted by multitude of cheminformaticsassisted approaches. As many of those approaches rely on mass spectral libraries (MSLs) search, the availability of comprehensive MSLs with engines for batch search and export of MS data and batch search engines for simultaneous search and export of MS data from multiple MSLs is of crucial importance. In lack of such, analysts perform this step in a laborious, time-consuming manual manner, importing significant risk of compound misidentification. This paper presents MSL-ST, the first tool for automated batch search and storage of MS spectra that uses two of the largest publicly available MSLs as data source, the MassBank of North America (MoNa) and the MassBank of Europe. MSL-ST assembles large amount of MS data in an automated, time- and cost-effective manner in a format which allows its further processing, especially for the purpose of compound identification. The tool, accompanied with user manual, is publicly available on GitHub.