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Multiple precursor m/z for one spectrum #281

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jorainer opened this issue Feb 26, 2025 · 2 comments
Open

Multiple precursor m/z for one spectrum #281

jorainer opened this issue Feb 26, 2025 · 2 comments

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@jorainer
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While importing Massbank txt files I stumbled over a file that defines multiple precursor m/z for one spectrum. Is this something common? How do you support this in the database? I'm asking because this would violate our requirement in Spectra that the precursor m/z has to be a single numeric value.

The file is MassBank-data-2024.11/RIKEN_ReSpect/MSBNK-RIKEN_ReSpect-PT100763.txt

And the entry in it is:

MS$FOCUSED_ION: PRECURSOR_M/Z 397.0512 1.319 355.7804 1.407 112.0057 4.659 111.5095 1.644 111.0105 12.08 100.5019 8.783 100.0036 3.503 99.5037 25.11 98.5028 1.863 91.4973 1.524 90.5158 3.989 90.4982 6.122 81.5140 2.187 79.0122 1.698 75.0224 1.338 70.0075 2.423
@jorainer
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Oh, seems this was already reported here #243 - so I guess we need to fix our workflow to skip files with DEPRECATED:

@jorainer
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Just one question @meier-rene : are spectra marked as DEPRECATED in the txt file still imported into the MassBank MySQL database?

@jorainer jorainer reopened this Feb 26, 2025
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