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jorainer avatar jorainer commented on June 24, 2024

Thanks for the suggestion. Adding/caching detected peaks during the peak detection step would require quite some internal changes - but it's something I will definitely keep in mind (since we're planning to improve chromatographic data support in future).

What you could however do is to use the featureChromatograms function or (in the current developmental version) the chromPeakChromatograms functions - that should simplify the extraction. Also, the newer versions (in the developmental xcms version) should be faster.

Maybe have a look at the new workflow/classes that will be introduced with this new version (getting released end of October): https://sneumann.github.io/xcms/articles/xcms.html - we're now also supporting directly the newer MsExperiment and Spectra packages. This should help speed up things and also have more possibilities (such as loading the full data into memory, keeping the data in a SQL database, ...).

from xcms.

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