Henriette K

Thanks for all the information. I finally got back to this, sorry for the delay. The layout of the txt file prevented me from using my standard py package for reading csv (or similar) and this was why I was afraid of trying to read it. But after your encouragement I tried again and found a way to ignore the whitespaces and lines starting with ; while still reading the column headers (which are in the ; lines). In case somebody else is in a similar situation, I attached the py file. It's not well...

Hi, This makes sense. I checked the txt files and there number of decimal places are consistent. So, it is really only the xml formatting. Here an extract of my masses from the xml sheet (in the txt file they all have 4 decimal places): <mass>1098.525</mass> <mass>530.788</mass> <mass>539.3013</mass> Per sample batch I have around 100 samples or more. My workflow so far was to open the processing summary (xml) in internet explorer, copy it to excel and save as csv. From there it is straight forward...

Hi, what is the format of Peak IDs in the process summary xml? For some ions I have 7 digits for other 8 (can be 3 or 4 digits after the decimal). I checked my ref file with the peak IDs I pass on to specproc and there are far more digits (as I compute them). I just came across this question as I tried to match specproc results with my ion list in a next step (comparing strings). I tried to round or cut my peak list (derived from my ref file), but never get all ions.

Hi, Thanks for your fast reply! This was it, the extern.inf file was missing. Perfect, thanks a lot!

Hi, I've got some problems that certain data files are failing to open in SpecProc. I can open them manually in ML and it's working fine. Failed to open file XXX Attempted 3 retries. At function 1 These specific files are sliced data files from a big original file, which opens fine in both, SpecProc and ML (manual). As I can open them in ML by hand, I don't really know where to look for the culprit. Any help would be great.

The software is working just fine! Thanks for this. I have specified some peak IDs and the summary page looks exactly like I want it to be. Is there a way of easily extracting these information to a txt file or similar? The outputs I found are either in xlm or the single txt files for every sample (in the merged one, there are a lot of other information, so it is possible to read this, but seems unnecessarily cumbersome to extract it from there).