Steffen Neumann

Hi, judging from the file path you are on Windows, correct ? Parallel processing under Windows can be tricky. What happens with `xset

Hi, the warning indicates that there were raw peaks (centroids, as you confirmed) which are too close. If you tighten the `ppm=15` to, maybe, `ppm=10` or even 5, that might...

Hi, only slightly related to the actual issue here: `Orbitrap is a slower scanner than a QTOF (but can switch polarities !).` I would be interested whether that it is...

Hi, I fixed the typo in MPI.R, please pull from https://github.com/sneumann/xcms/tree/hpbenton-master Please check that it now does what you intended. Can you also please add documentation to avoid that WARNING,...

Hi Paul, thanks for the pull request. I'll need a moment to digest the 250 commits, and also work with @jotsetung to get the github and SVN in sync. Yours,...

Hi, a bit more context what command caused that issue would help. Also, avoid screenshots, since we love to cut&paste things to reproduce if necessary. Github issues allow to include...

Hi, the reading itself is done by https://bioconductor.org/packages/release/bioc/html/mzR.html so depends what you want/need to do. Yours, Steffen

I don't dare to suggest, but wouldn't mzmine2XCMSnExp be the cleaner solution, and more sustainable in the long run (less moving parts inside) ? Yours, Steffen

When widening the RT range, xcms uses different wavelets (see https://bmcbioinformatics.biomedcentral.com/articles/10.1186/1471-2105-9-504/figures/7 for a picture). Then the first is hidden by the second one. Going up to 30 secs looks a...

Parts of that was done in a prototype using CAMERA, i.e. groupCorr() in a MS2 pocket gives a spectrum, and then we "only" need to find from which MS1 precursor...