Steffen Neumann

Hi, thanks for sharing! Could this also be of interest for Ion Mobility data ? @michaelwitting might be interested to try ... Yours, Steffen

Hi, @davidgarciam, in addition, you can look at the scan times. If you have a very fast scanning GC/MS, maybe some retention times are identical ? That still counts as...

Hi, I guess the RTs are somewhere not increasing. The first look fine: `6.00000 7.00002 7.5 7.99998 8.50002`, but can you plot these 1444 numbers to see if there is...

Ok, then my last idea would be to check `which(rtime(bpis[1,1])) != sorted(rtime(bpis[1,1])))` to see where the sorting breaks. You can also make one affected file available and I could have...

Hi, The second scan in the files has an RT of 0.0: ``` grep TimeInMinutes PMP-100-CUESCO-1.mzData ... ... ``` not sure how this gets there. Yours, Steffen

The other thing where we might need input from @jorainer is ``` Browse[2]> head(sort(rt)) F1.S0001 F2.S0001 F1.S0002 F2.S0002 F1.S0003 F2.S0003 6.00000 6.00000 6.49998 6.49998 7.00002 7.00002 ``` in particular, what...

Hi, please also note that the GPL license has an explicit section on the absence of any warranty https://github.com/sneumann/xcms/blob/c96763830102998a590ecb8e468a832191dd8049/LICENSE#L268 Having said that, if the review discovers security issues and possibly...

Hi, thanks for the very detailed report. This has come up earlier in https://github.com/rietho/IPO/issues/43 and some excellent discussion in https://github.com/sneumann/xcms/issues/194 If you can try the new interface (see http://bioconductor.org/packages/3.7/bioc/vignettes/xcms/inst/doc/new_functionality.html) and...

Hi, thanks for reporting. Could you provide a reproducible example, possibly using the faaKO data ? The screenshot is not cut&pasteable :-) Since the xcms class is based on the...

Hi, the very quick answer is that the normal xcms vignette has what you need. You will want to adapt the parameters on Peakwidths (much more narrow) and keep in...