| comp_nist {gcxgclab} | R Documentation |
Compares MS to NIST MS database
Description
comp_nist compares the MS data from a peak to the NIST MS
database.
Usage
comp_nist(nistlist, ms, cutoff = 50, title = "Best NIST match")
Arguments
nistlist |
a list object, a list of compound MS data from the NIST MS Library database, ideally the output of nist_list(). |
ms |
a data.frame object, a data frame of the mass values and the percent intensity values, ideally the output of find_ms(). |
cutoff |
a float object, the low end cutoff for the MS data, determined based on the MS devices used for analysis. Default is 50. |
title |
a string object. Title placed at the top of the head-to-tail plot of best NIST Library match. Default title "Best NIST match". |
Details
This function takes the MS data from an intensity peak in a sample and compares it to the NIST MS Library database and determines the compound which is the best match to the MS data.
Value
a data.frame object, a list of the top 10 best matching compounds from the NIST database, with their compounds, the index in the nistlist, and match percent.