MS-DIAL pre-processing for mining schistosomiasis metabolites in urine samples from the Okavango Delta of Botswana from a GC-MS dataset

Metabolites were re-mined using MS-DIAL from an SPME dataset preprocessed using AMDIS/Metab R in which data was acquired by GC-MS from schistosomiasis infected (positive) and non-infected (negative)/control samples from school-going children aged between 9 and 12 years in the Okavango Delta region of Botswana. The remining was meant to exhaust scouring for metabolites that could have been overshadowed by Metab R. In this study, MS-DIAL open-source freeware was used to preprocess the same dataset to increase the number of identified metabolites and to distinguish positive and control samples. Ninety-nine (99) metabolites were mined using MS-DIAL in contrast to thirteen identified putatively using Metab R. Both naphthalene and benzophenone, used as surrogate, and internal standards, had greater than 90% match factors using m/z ratios 128 and 105, respectively, for deconvolution with retention time similarity scores of 1000 in all the samples they were added to. More metabolites were mined using MS-DIAL compared to Metab R thus confirming the preprocessing power of the earlier compared to the latter.