Description Usage Arguments Details Value Author(s) See Also Examples
Function that extracts the experimental isotopic patterns of a specified compound from a data frame containing MS peak intensities or areas.
1 | isotopic_pattern(peak_table, info, mass_shift, RT, RT_shift, chrom_width)
|
peak_table |
Data frame of experimental MS peak intensities or areas (one column for each sample), with the first two columns representing m/z and retention times of the peaks |
info |
Named list containing isotopic information,
output of the |
mass_shift |
Maximum difference between theoretical and experimental mass. In other words, the expected mass accuracy |
RT |
Expected retention time of the compound of interest |
RT_shift |
Maximum difference between expected and experimental retention time of the peaks |
chrom_width |
An estimate of the chromatographic peak width |
The table can be obtained from an xcmsSet
object (output of the xcms
R package) through the table_xcms
function.
A matrix of extracted experimental isotopic patterns (one column for each sample), with the first two columns representing the exact m/z and the retention times of the peaks
Ruggero Ferrazza
table_xcms
, isotopic_information
1 2 3 4 5 | ## Not run:
experimental_patterns <- isotopic_pattern(peak_table, info, mass_shift=0.05,
RT=285, RT_shift=20, chrom_width=7)
## End(Not run)
|
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