Comparison of Cosine, Modified Cosine, and Neutral Loss Based Spectral Alignment For Discovery of Structurally Related Molecules

<p>Spectral libraries and analysis results of the evaluation between the cosine similarity, modified cosine similarity, and neutral loss matching for the discovery of structurally related molecules.</p> <p>Spectral libraries used as input:<br> - MassIVE-KB peptide spectral library (version 2018/06/15): LIBRARY_CREATION_AUGMENT_LIBRARY_TEST-82c0124b-download_filtered_mgf_library-main.mgf<br> - GNPS community spectral libraries (downloaded on 2022/05/12): ALL_GNPS_NO_PROPOGATED.mgf<br> - GNPS bile acids spectral library (downloaded on 2022/05/12): BILELIB19.mgf</p> <p>Analysis output results:<br> - massivekb_peptide_mods.csv: 955,228 peptide MS/MS spectrum pairs from MassIVE-KB<br> - gnps_libraries.csv: 10 million small molecule MS/MS spectrum pairs from the GNPS community spectral libraries<br> - gnps_libraries_metadata.csv: structural (InChI, SMILES) and class information (computed using Classyfire) for 58,165 small molecule spectra from the GNPS community spectral libraries<br> - gnps_bilelib.csv: 340,637 bile acids MS/MS spectrum pairs from the GNPS bile acids spectral library</p> <p>For more information, see: https://github.com/bittremieux/cosine_neutral_loss/</p>