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Predicted MS/MS Spectra in ESI-positive mode of CompTox Chemicals Dashboard Structures
Datasets usually provide raw data for analysis. This raw data often comes in spreadsheet form, but can be any collection of data, on which analysis can be performed.
MS/MS spectra of ~700,000 chemical structures from the CompTox Chemicals Dashboard
were generated using the CFM-ID model developed by Allen, et al. (https://doi.org/10.1007/s11306-014-0676-4)
in ESI-positive mode. These data are
provided in .dat ASCII format.