CFM-ID Paper Data

<p>This upload is a zip containing the following files:</p><p></p><p><b><br></b></p><p><b>Predicted EI-MS Spectra of CompTox Chemicals Dashboard Structures:</b></p><p>Predicted EI-MS spectra of ~700,000 chemical structures from the CompTox Chemicals Dashboard were generated using the CFM-ID model developed by Allen, et al. (<a href="https://doi.org/10.1021/acs.analchem.6b01622">https://doi.org/10.1021/acs.analchem.6b01622</a>). These data are provided in .dat ASCII format.</p><p></p><p><b><br></b></p><p><b>Predicted MS/MS Spectra in ESI-positive mode of CompTox Chemicals Dashboard Structures:</b></p><p>Predicted 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. (<a href="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a>) in ESI-positive mode. These data are provided in .dat ASCII format.</p><p></p><p><b><br></b></p><p><b>Predicted MS/MS Spectra in ESI-negative mode of CompTox Chemicals Dashboard Structures:</b></p><p>Predicted 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. (<a href="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a>) in ESI-negative mode. These data are provided in .dat ASCII format.</p><p><b></b></p><p><b><br></b></p><p><b>Database of Predicted Spectra of CompTox Chemicals Dashboard Structures:</b></p><p>Predicted spectra of ~700,000 chemical structures from the CompTox Chemicals Dashboard were generated using the CFM-ID model developed by Allen, et al. (<a href="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a> and <a href="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a>) in ESI-positive and negative modes and EI-MS. These data are provided in an SQL relational database.</p><p></p><p><b><br></b></p><p><b>Database Schema File of Predicted Spectra of CompTox Chemicals Dashboard Structures:</b></p><p>Predicted spectra of ~700,000 chemical structures from the CompTox Chemicals Dashboard were generated using the CFM-ID model developed by Allen, et al. (<a href="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a> and <a href="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a>) in ESI-positive and negative modes and EI-MS. These data are provided in an SQL relational database and described in this SQL Schema file.</p><p></p><p><b><br></b></p><p><b>Chemical Metadata from the CompTox Chemicals Dashboard Linked to Predicted Spectra:</b></p><p>Chemical metadata from the CompTox Chemicals Dashboard are linked through the unique DSSTox chemical identifier (DTXCID) enabling integration to predicted mass spectral data. Chemical metadata includes CASRN, molecular formula, SMILES, presence in lists, and data source occurrences.</p><p></p><p><b><br></b></p><p><b>Chemical Structures that failed during mass spectral prediction:</b></p><p>Predicted spectra of ~700,000 chemical structures from the CompTox Chemicals Dashboard were generated using the CFM-ID model developed by Allen, et al. (<a href="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a> and <a href="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a>) in ESI-positive and negative modes and EI-MS. Due to structural errors and model constraints, the prediction of all MS modes failed for 56 structures.</p>