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Hi all I'm wondering if pyOpenMS can parse 13C and 15N in chemical formula. I tried using '[13C]' but it did not recognize it as 13C isotope. I am curious because I want to add stable-isotope labeled internal standard in the AccurateMassSearchEngine() database. Thanks! |
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Answered by
jpfeuffer
Feb 23, 2022
Replies: 1 comment
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Hi! Yes, this should be possible with "(13)C". |
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Answer selected by
quarksome
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Hi!
Yes, this should be possible with "(13)C".
You can also mix isotopes in the same formula "(13)C2(12)C3".
See https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/classOpenMS_1_1EmpiricalFormula.html#details