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Separating positive and negative mode data during mzDB creation? #71

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wkumler opened this issue Dec 4, 2024 · 0 comments
Open

Separating positive and negative mode data during mzDB creation? #71

wkumler opened this issue Dec 4, 2024 · 0 comments

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@wkumler
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wkumler commented Dec 4, 2024

Hi all, thanks for your work on a neat MS file type. I'm interested in comparing mzDB to some other file types but am having trouble getting a comparable mzDB file.

It seems like mzML files are no longer supported - #70 references this and when I try to convert an mzML into mzDB my mass accuracy drops enormously (ppm ~1 -> ppm ~100). Instead, I've been converting directly from .raw with the --centroid flag but my file was run under polarity switching mode and contains both positive and negative scans that I can't figure out how to separate. I'm not finding anywhere that polarity is recorded in the schema and I can't seem to pass additional arguments to the raw2mzDB executable (e.g. --filter "polarity positive" throws "Oops! Unexpected options.".

Is there a way to write only the positive-mode scans into an mzDB file?

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