Error spectrast create mode

[Lei Wang]

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

[smdb]

I have the same issue here with other NIST library. Can somebody help on this?

thanks!

[smdb]

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.