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6 results for “MassBank”
S1 | MASSBANK | NORMAN Compounds in MassBank
<p>This is the collection associated with list S1 MASSBANK on the NORMAN Suspect List Exchange.</p> <p><a href="https://www.norman-network.com/?q=suspect-list-exchange">https://www.norman-network.com/?q=suspect-list-exchange</a></p> <p>S1</p> <p>MASSBANK</p> <p><strong>NORMAN Compounds in MassBank </strong></p> <p><a href="https://www.norman-network.com/sites/default/files/files/suspectListExchange/031017Update/MassBankEU_Cmpds_11042017_wMS_DTXSIDs_03102017.csv">CSV</a>, <a href="https://www.norman-network.com/sites/default/files/files/suspectListExchange/031017Update/MassBankEU_Cmpds_11042017_wMS_DTXSIDs_03102017.xlsx">XLSX</a> with Fragments (3/10/2017) </p> <p>CompTox <a href="https://comptox.epa.gov/dashboard/chemical_lists/massbankref">MassBank EU Reference List</a></p> <p>CompTox <a href="https://comptox.epa.gov/dashboard/chemical_lists/massbankeusp">MassBank EU Special Cases</a></p> <p>CompTox Fragment Download</p> <p><a href="http://www.norman-network.com/sites/default/files/files/suspectListExchange/MassBankEU_Compounds_InChIKeys_11042017.txt">MassBankEUInChIKeys</a> (11/04/2017) => Updated to full listing from 17/06/2019</p> <p>https://github.com/MassBank/MassBank-data/issues/77#issuecomment-502700313</p> <p><a href="http://massbank.eu/MassBank/">www.massbank.eu</a><br> Stravs <em>et al.</em> 2013.<br> DOI: <a href="http://onlinelibrary.wiley.com/doi/10.1002/jms.3131/full">10.1002/jms.3131</a></p>
MassBank <=> PubChem Deposition/Annotation Repository
<p>This is a repository to exchange MassBank record and substance information to create deposition and annotation files in PubChem.</p> <p>Supporting code in: <a href="https://gitlab.com/uniluxembourg/lcsb/eci/pubchem/-/tree/master/massbank_eu" target="_blank" rel="noopener">https://gitlab.com/uniluxembourg/lcsb/eci/pubchem/-/tree/master/massbank_eu</a></p> <p>Credits:</p> <ul> <li>LCSB-ECI: Anjana Elapavalore, Todor Kondic, Emma Schymanski</li> <li>PubChem: Jeff Zhang, Paul Thiessen, Ben Shoemaker, Evan Bolton</li> <li>MassBank Consortium: Rene Meier, Steffen Neumann, Tobias Schulze</li> </ul> <p>Note: 20230419 files removes deprecated records from the 2022.12 release and still has InChIKeys added manually for ACES records (listed as NA) for annotation; all are present in the deposition. The unique substance file did not change, but close to 200 deprecated records were removed from the annotation set. 20230908, 20231129, 20240610, 20241126, 20250502: ACES InChIKeys added manually.</p>
Table C.2: Mass spectra of confirmed substances uploaded to MassBank Europe (https://massbank.eu/MassBank)
<p>Table C.2 is part of the supporting information of the scientific article "Unraveling longitudinal pollution patterns of organic micropollutants in river by non-target screening and cluster analysis" (https://doi.org/10.1016/j.scitotenv.2020.138388). The table includes accecssion numbers on mass spectra of confirmed substances detected in river water. The mass spectra are uploaded to MassBank Europe (https://massbank.eu/MassBank) and can be found via the accession numbers provided in Table C.2.</p>
LC-MS² meta data for each MassBank (MB) subset
<p>The CSV-file (tab used as separator) provides the Liquid-chromatography (LC) and Tandem-mass spectrometry (MS²) configurations for each MassBank (MB) subset used in the publication: "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data" by Bach et al. (2022).</p>
Mapping of new style MassBank Accessions to wikidata
<p>The MassBank Accession schema changed with <a href="https://github.com/MassBank/MassBank-web/blob/main/Documentation/MassBankRecordFormat.md">MassBank Record Format 2.6.0</a>. This dataset maps the existing <a href="https://www.wikidata.org/wiki/Property:P6689">wikidata</a> entries by 220831-16:13 to the new accession format.</p>
Spectral Databases (GNPS, HMDB, MassBank)
<p>GNPS saved at 2023-01-09 15:24:46</p> <p>HMDB saved at 2023-01-09 14:35:46 with release version Current Version (5.0)</p> <p>MassBank saved at 2022-01-09 15:10:52 with release version 2022.12 as mbankNIST.rda </p>
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