comp_nist: Compares MS to NIST MS database

In gcxgclab: GCxGC Preprocessing and Analysis

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.

gcxgclab documentation built on May 29, 2024, 5:33 a.m.