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sneumann / xcms

This is the git repository matching the Bioconductor package xcms: LC/MS and GC/MS Data Analysis

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Two overlapping peaks with the same m/z detected as one

MonicaCalSan opened this issue · comments

commented

Hi! We are trying to integrate a sample in which two isomers appear too close, so that peaks are overlapped. The problem is that, even if the two peaks can be visualize clearly, they are integrated together. We have tried centwave and other param options, modified snthreshold, peak width, and a lot of other parameters, but without success. Someone here with a similar issue knows how to solve this question?
Here is the chromatogram with the two peaks:
Overlapped peaks 20572

commented

reducing the peakwidth (lower and upper value) did not help? maybe also try in combination with integrate = 2 and extendLengthMSW = TRUE?

commented

Thanks a lot, it works!!!