comp_nist

<code>comp_nist</code> compares the MS data from a peak to the NIST MS
database.

Provides complete detailed preprocessing of two-dimensional gas chromatogram (GCxGC) samples. Baseline correction, smoothing, peak detection, and peak alignment. Also provided are some analysis functions, such as finding extracted ion chromatograms, finding mass spectral data, targeted analysis, and nontargeted analysis with either the 'National Institute of Standards and Technology Mass Spectral Library' or with the mass data. There are also several visualization methods provided for each step of the preprocessing and analysis.

Stephanie Gamble

gcxgclab

GCxGC Preprocessing and Analysis

Mannion Joseph

Granger Caroline

Battelle Savannah River Alliance 

NNSA, US DOE 

comp_nist function

<dl><dt>nistlist</dt>
<dd>a list object, a list of compound MS data from the
NIST MS Library database, ideally the output of nist_list().</dd>
<dt>ms</dt>
<dd>a data.frame object, a data frame of the mass values and the
percent intensity values, ideally the output of find_ms().</dd>
<dt>cutoff</dt>
<dd>a float object, the low end cutoff for the MS data,
determined based on the MS devices used for analysis. Default is 50.</dd>
<dt>title</dt>
<dd>a string object. Title placed at the top of the
head-to-tail plot of best NIST Library match. Default title "Best NIST match".</dd></dl>

Arguments

Compares MS to NIST MS database — comp_nist

<dl>

<dt>nistlist</dt>
<dd>a list object, a list of compound MS data from the
NIST MS Library database, ideally the output of nist_list().</dd>


<dt>ms</dt>
<dd>a data.frame object, a data frame of the mass values and the
percent intensity values, ideally the output of find_ms().</dd>


<dt>cutoff</dt>
<dd>a float object, the low end cutoff for the MS data,
determined based on the MS devices used for analysis. Default is 50.</dd>


<dt>title</dt>
<dd>a string object. Title placed at the top of the
head-to-tail plot of best NIST Library match. Default title "Best NIST match".</dd>

</dl>

comp_nist: Compares MS to NIST MS database

Description

Usage

Value

Arguments

Details