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Topic: MS-DIAL (version 4.16) MSP database selection and mass tolerance (Read 40 times) previous topic - next topic

MS-DIAL (version 4.16) MSP database selection and mass tolerance

Dear users,

I encounter an issue of the MSP database selection in metabolomics in MS-DIAL as follow,

I performed the plasma metabolomics test and followed the MS-DIAL paper (nature method, DOI:10.1038/NMETH.3393). The polar metabolites extraction and LC-MS conditions were similar to the paper description.

My MS data (Waters, Mse data)  was processed by MS-DIAL and the MSP database file was chosen All Public (please see the attached figures). The ref. matched metabolites are around 400. However, the ref. matched metabolites are 0 when I chose the Fiehn HILIC database. (Because I used HILIC column and follow similar LC-gradient). Why is so large difference by using two databases and at least some metabolites should be overlap?

In addition, another important value is Accurate mass tolerance (MS1). When I put 0.025 Da (follow tutorial), the ref. matched metabolites are 0 but I put 0.05 Da, the ref. matched metabolites are around 400. I checked my MS raw data, the mass accuracy could be 0.025Da tolerance but not sure why the MS-DIAL can't recognize it well.

Any comments and suggestions are all welcome and hope the experienced user could help me solve them.

Thanks for your attention

Best,

Bingpeng