write.single.msp: write.single.msp

In sneumann/RAMClustR: RAMClust: a novel feature clustering method enables spectral-matching based annotation for metabolomics data

Description

writes single msp files compatible with MSfinder or other spectral interpretation tools.

Usage

write.single.msp(ramclustObj = RC, mzdec = 4)

Arguments

ramclustObj	your ramclustR output R object.
mzdec	integer: number of decimal places used in printing m/z values

Details

writes individual msp files for each compound to a new 'spectra/msp' directory

Value

- 'spectra/msp' directory is created in the working directory. MS level 1 spectra are labelled with compound name, while MS2 spectra have an appended "MS2" in the filename.

Author(s)

Corey Broeckling

References

Broeckling CD, Afsar FA, Neumann S, Ben-Hur A, Prenni JE. RAMClust: a novel feature clustering method enables spectral-matching-based annotation for metabolomics data. Anal Chem. 2014 Jul 15;86(14):6812-7. doi: 10.1021/ac501530d. Epub 2014 Jun 26. PubMed PMID: 24927477.

Broeckling CD, Ganna A, Layer M, Brown K, Sutton B, Ingelsson E, Peers G, Prenni JE. Enabling Efficient and Confident Annotation of LC-MS Metabolomics Data through MS1 Spectrum and Time Prediction. Anal Chem. 2016 Sep 20;88(18):9226-34. doi: 10.1021/acs.analchem.6b02479. Epub 2016 Sep 8. PubMed PMID: 7560453.

sneumann/RAMClustR documentation built on May 30, 2019, 5:05 a.m.