I have two GC/MS data-sets (positive and negative). About 2234 features have been detected by XCMS and 400 of them showed significant differences between those two groups.
Now, I need to identify the significant features. The problem is that I do not know how to integrate XCMS data to AMDIS. I have read somewhere that AMDIS takes these features from XCMS and can deconvolutes the data that can be used for NIST comparison.
AMDIS, could be used as a stand alone software that do pic peaking. (if I remember well)
XCMS do the same on R. There is scripts on R to find MSEI spectra from databases. or you can do it manually directly on MassBank for example. If you have a few spectra to find this should be ok.
If you have AMDIS, I think it can also look into NIST database if you have it. Just check the detected peaks in AMDIS that matches thoses from XCMS.
- Badges
- Science method