Steffen Neumann

Side-note: there is public SWATH data as mzML in https://www.ebi.ac.uk/metabolights/MTBLS297 I could create a package mtbls297 similar to mtbls2, which could be used in a new vignette ? The vignette...

Get files from mtbls297 package: ```{r rISA, cache=TRUE} library(Risa) library(xcms) ISAmtbls297

Hi, thanks for reporting. So success in case of `SerialParam` tells us all files and the parameters are OK. So it is 16 parallel processes that break things. I wonder...

Hi, thanks for looking into this ! To find the code, you can use the great github search: https://github.com/sneumann/xcms/search?q=R_mzClust_hclust to find it. If there are discrepancies, you could consider writing...

The R function `.C()` is calling into a function written in the C language: `.C("R_mzClust_hclust", ...)` For the concepts please check out e.g. https://pj.freefaculty.org/guides/Rcourse/ffi-1/ffi-1.pdf or the R manual https://cran.r-project.org/doc/manuals/r-release/R-exts.html#System-and-foreign-language-interfaces Yours,...

Hi, I think something went wrong here, can you close and open as issue rather than pull request ? Also, please include the output of `sessionInfo()` Yours, Steffen

Hi, under the hood xcms uses https://bioconductor.org/packages/release/bioc/html/BiocParallel.html for parallelisation. There are several backends, including slurm. Then xcms creates one job for each input file, and passes that to the backend....

Hi, a fun mini-project would be to benchmark several AWS instances / CPUs https://aws.amazon.com/ec2/instance-types/ between Windows & Linux, since the "hardware" should be comparable. And you see mow much time...

Hi @rromoli , if Johannes' suggestion works for you, it would be great if you could turn that into an MRM vignette. For that we'll need representative data (but could...

Hi, please find below a snippet. ``` ## Perform the peak detection using centWave on some of the files from the ## faahKO package. Files are read using the readMSData...