Comments (1)
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, ...).
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Related Issues (20)
- Suggested starting parameters for GC-MS data HOT 3
- reconstructChromPeakSpectra HOT 1
- Filter MsExperiment object by spectraData filterString HOT 16
- Bad practices with peak merging HOT 2
- msLevel=2L chromatograms (MRM or SRM) not working with MsExperiment interface HOT 1
- precusor charge for each features HOT 3
- fillChromPeaks error HOT 2
- Trouble plotting XChromatograms HOT 5
- R CMD check problems HOT 5
- xset crashes on MAC OS 14.3 R 4.3.3 , BiocManager 1.30.22 and xcms 4.0.2 HOT 6
- Update retention times to alkane retention time indices for GC-MS HOT 5
- The error message encountered when using the "IPO" package HOT 10
- Error for XIC plot of timsTof data HOT 3
- Best way to document additional XCMS object processing steps in the ProcessHistory slot? HOT 3
- After I perform chromatographic peak detection, how do I confirm the quality of my peaks? HOT 1
- Ways to extract all MS2 peaks? HOT 3
- Best way to deconvolute metabolite data HOT 1
- Waters data problems with Obiwarp HOT 9
- Support excluding samples for PeakDensity correspondence
- Visualize, use plotSpectraMirror function to draw spectrum matching results HOT 2
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