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Topics - SimonP

1
XCMS / Package(s) for comparing GC-MS mass spectra to libraries such as NIST
Hi, I'm relatively new to metabolomics and have ended up with a mac as work computer. I've been trying to understand how to do the entirety of my GC-MS data analysis in R. I think I've succeeded with most of it but many of the packages I've seen that can compare mass spectra to libraries require you to make inhouse libraries from .CDFs. Is there some convenient way to make an R script use a library such as NIST or the msp files that MS-DIAL can use?
2
XCMS - Cookbook / Package(s) for comparing GC-MS mass spectra to libraries such as NIST
Hi, I'm relatively new to metabolomics and have ended up with a mac as work computer. I've been trying to understand how to do the entirety of my GC-MS data analysis in R. I think I've succeeded with most of it but many of the packages I've seen that can compare mass spectra to libraries require you to make inhouse libraries from .CDFs. Is there some convenient way to make an R script use a library such as NIST or the msp files that MS-DIAL can use?