Single extraction and integrated non-target data acquisition with data mining workflow for analysis of hazardous substances in agricultural plant products.

Identifying contaminants in agricultural plant food products (APFPs) is a major problem. In this study, we developed a single-step extraction and integrated non-target data acquisition (INDA) workflow for increasing hazardous substances coverage. D-optimal experimental designs were applied to optimize filter plate extraction (FPE) for one-single extraction of multipolar hazardous substances. The vDIA mode was used to collect all precursor ion fragments within the range to supplement data loss caused by DDA mode. The underlying principle of vDIA is to increase the utilization rate of MS spectra that are likely to identify a maximum number and minimum amounts of hazardous substances. Compared with traditional DDA mode alone, a combination of the two modes increased the rate of identification of hazardous substances by 18.5%. The molecular network of hazardous substance provided by GNPS could enable some metabolites and structure-related products to discover potentially hazardous substance.