Write chromatograms in mzML file

sneumann / mzR

This is the git repository matching the Bioconductor package mzR: parser for netCDF, mzXML, mzData and mzML files (mass spectrometry data)

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Write chromatograms in mzML file #225

Open shubham1637 opened 3 years ago

shubham1637 commented 3 years ago

Hi, in the current implementation of MzR, it only writes spectra to mzML file with copyWriteMSData() and writeMSData(). Do you know if it is possible to write chromatograms in mzML file?

lgatto commented 3 years ago

No, not as far as I know. @jorainer can confirm.

sneumann commented 3 years ago

I had the liberty to re-open the issue. So writing is done here: https://github.com/sneumann/mzR/blob/beb109476546d58a903eacd3d263e07f94d35a58/R/io.R#L149 which uses a call into the Rcpp https://github.com/sneumann/mzR/blob/beb109476546d58a903eacd3d263e07f94d35a58/src/RcppPwizModule.cpp#L15 which in turn calls the actual C++ code https://github.com/sneumann/mzR/blob/b4a2f2dad2cc3ae880ab1e8676a6350271d32330/src/RcppPwiz.cpp#L516 So a pull request to support Chromatograms would have to either work along these lines. Yours, Steffen