To extract method info from mzXML file(s)?

rformassspectrometry / Spectra

Low level infrastructure to handle MS spectra

https://rformassspectrometry.github.io/Spectra/

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To extract method info from mzXML file(s)? #253

Closed linlennypinawa closed 1 year ago

linlennypinawa commented 1 year ago

It is not waste of time to dive into details about the data quality.

While exploring TIC, BPC, EIC's chromatogram and spectra, I had questions about dwell time, hplc column type/name/dimention, mobile phase A/B, and so on.

I wonder if a mzXML file stores such information, and if we could extract them?

jorainer commented 1 year ago

AFAIK mzXML allows only to store a limited number of things. The successor (mzML) is much more flexible and expandable. Some things like TIC or LC pressure are already stored in there. What can be extracted depends what the mzR package supports. That package is used by almost every R package importing data from mzXML, CDF and mzML files.