a bit of reporting for compounds, quick access summary and plot (if available)
cmpd.summary(ramclustObj = NULL, cmpd = 1)ramclustR object to annotate
integer. compound number to report. i.e. 459.
Corey Broeckling
Reports name, annotation, retention time, number of features in spectrum, median and mean signal intensity, and if interpretMSSpectrum (do.findmain) has been run, plots an annotated MS level spectrum.
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.