write.summary: write.summary()

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

Description

Write a .csv file containing a summary of the annotations in the ramclustR object.

Usage

write.summary(ramclustObj = RC)

Arguments

ramclustObj

R object - the ramclustR object which was used to write the .mat or .msp files

Details

This function writes a summary .csv file in the 'spectra' directory, containing details on the annotations for all compounds.

Value

nothing is returned, run this without assigning a new object

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.

Jaeger C, M<c3><a9>ret M, Schmitt CA, Lisec J. Compound annotation in liquid chromatography/high-resolution mass spectrometry based metabolomics: robust adduct ion determination as a prerequisite to structure prediction in electrospray ionization mass spectra. Rapid Commun Mass Spectrom. 2017 Aug 15;31(15):1261-1266. doi: 10.1002/rcm.7905. PubMed PMID: 28499062.

Tsugawa H, Kind T, Nakabayashi R, Yukihira D, Tanaka W, Cajka T, Saito K, Fiehn O, Arita M. Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software. Anal Chem. 2016 Aug 16;88(16):7946-58. doi: 10.1021/acs.analchem.6b00770. Epub 2016 Aug 4. PubMed PMID: 27419259.

http://cts.fiehnlab.ucdavis.edu/static/download/CTS2-MS2015.pdf

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