Update on this issue: As seen at https://groups.google.com/d/msg/spctools-discuss/LcTTIEYCEiA/cI6BkTcGCQAJ the problem was a change in the MSP format from NIST. The solution is to update TPP to version 5.2 which seems to be able to read properly these files from NIST.
Salva. On Thursday, August 8, 2019 at 2:51:03 PM UTC-7, smdb wrote: > > I have the same issue here with other NIST library. Can somebody help on > this? > thanks! > > On Monday, May 13, 2019 at 10:21:44 AM UTC-7, Lei Wang wrote: >> >> Hi there! >> >> I am using SpectraST to create a library on the NIST synthetic HCD >> dataset >> https://chemdata.nist.gov/dokuwiki/doku.php?id=peptidew:lib:kustersynselected20170530 >> . >> >> This is the command I used: ./spectrast -c -cI HCD >> human_synthetic_hcd_selected.msp >> >> However, i got complaints like the following: >> Importing spectra from .msp library file... >> Attempting to calculate M/Z with charge = 0! Assume charge = 1. >> ... >> Attempting to calculate M/Z with charge = 0! Assume charge = 1. >> >> >> I am not sure what is going on. Could you please help? >> >> Thanks, >> Lei >> > -- You received this message because you are subscribed to the Google Groups "spctools-discuss" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/spctools-discuss/af4511e3-8a2e-4b85-83b4-6108395c57f4%40googlegroups.com.
