Development of a System to Support the Analysis of Post-Calibration-Type Mass Spectrometric Target Screening Test Results and the Elucidation of Spilled Chemicals in a Simulated River Water Sample

Abstract

A web-based computational system to support the analysis of post-calibration-type mass spectrometric target screening test results was developed. The developed system is equipped with two types of databases: a database of chemical names, regulatory classifications, etc., of 36,436 chemicals, a database of mass spectra of 7,086 chemicals ionized by the electron ionization method and the experimental retention index (RI) values of 3,377 chemicals. The NIST/EPA/NIH Mass Spectral Library (NIST2020) , from which the mass spectra and the RI values were collected, is rich in ecotoxicants, but poor in some categories important for Japanese legislation, such as the priority assessment chemical substances in the act on the evaluation of chemical substances and the regulation of their manufacture, etc. The developed system demonstrated its capability to hit the correct name of the detected chemical. Target screening test results of spilled chemicals in a simulated river water sample prepared by adding 30 kinds of chemicals to an actual river water sample were obtained using a gas chromatograph-mass spectrometer to conduct the demonstration. The demonstration test results showed that the developed system could hit the correct name of the detected chemical.