Published May 31, 2024
| Version v1
Dataset
Open
Supplemental Data for "Identifying novel variants of small molecules through database search of mass spectra"
Creators
Description
Supplemental Dataset 1 contains GNPS dataset information for the large scale search of GNPS vs Pubchem.
Supplemental Dataset 2a contains the top scoring exact mode hit for each spectrum against PubChem and COCONUT. Files are split into "*chunk*" files of up to 10 million records each.
Supplemental Dataset 2b contains the top scoring variable mode hit for each spectrum against COCONUT.
Supplemental Dataset 3 contains mass spectra provided by Waters Corporation to analyze impurities of Imatinib.
Files
supplemental_dataset_3.zip
Files
(6.7 GB)
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md5:898c05ee4b5927e10e001453ccbe75bf
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468.0 MB | Download |
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md5:2ab6d87088840cead515fa00ee81fb24
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474.1 MB | Download |
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md5:4b8a1e8f40feac026b9fcd8a693fda7a
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475.2 MB | Download |
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md5:2118b4c57d2a8667a885f1e7060bbcf9
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69.4 MB | Download |
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md5:db536e7fa1d93794f8da1e4e6af377cc
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477.7 MB | Download |
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md5:dec94b14a84ed975c9d1a302b680d4ca
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470.3 MB | Download |
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md5:a57da58e81bfb5edba7112d75b2de837
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480.3 MB | Download |
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md5:7e5d93aeca6a64f1ed5cb329f6c41970
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475.7 MB | Download |
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md5:390d65ad39720b39f17bb6e4e32b4783
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467.3 MB | Download |
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md5:c40fc397ff655614acc065f632b56de3
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478.0 MB | Download |
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md5:11733cec9d99d5860fb4dadc047cf942
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477.5 MB | Download |
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md5:01f14a8623bc14c98e55d82813a13c8f
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480.7 MB | Download |
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md5:4f1b1379ecf1ab13cd7bf253a9ba26b9
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1.4 GB | Download |
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md5:db62ce0c0785a4e7ad0eb34d649820fb
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10.9 MB | Download |
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md5:b6b1874cb5bda3e749f543353030994d
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105.0 kB | Preview Download |