Description Usage Arguments Value Author(s) See Also Examples
This function batch processes LC- or GC-MS data, analyzing the isotopic patterns of a set of target analytes specified by the user. As with other functions of the package, it also requires chromatogrpahic information.
1 2 | batch_labelling(targets, groups, plot_patterns = T, plot_residuals = F,
plot_results = F, save_results = F)
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targets |
A data frame containing information on the target analytes. Columns 1 to 8 are: "name_compound" (the name of the target analytes), "compound", "charge", "labelling", "RT", "RT_shift", "chrom_width", "mass_shift" (the same parameters for |
groups |
A factor containing the name of the group of each sample analysed; The function will calculate summary statistics for the samples belonging to the same group |
plot_patterns, plot_residuals, plot_results |
Whether or not to plot the patterns, the residuals and a summary of the results. If so, pdf files are created in the working directory |
save_results |
Whether to save the results of the estimates. If so, *.csv files are generated |
batch_grouped_estimates A list as long as the number of target analytes, containing the summary of the fitted results (group estimates)
Ruggero Ferrazza
main_labelling, group_labelling, save_labelling, plot.labelling
1 2 3 4 5 6 7 8 9 10 11 12 13 14 | # Get the sample dataset
data("xcms_obj")
# Convert the MS data set
peak_table <- table_xcms(xcms_obj)
# Get the example data frame containing target abalytes
data("targets")
# Batch process the data
batch_grouped_estimates <- batch_labelling(targets=targets,
groups=factor(c(rep("C12",4), rep("C13",4))),
plot_patterns=FALSE, plot_residuals=FALSE, plot_results=FALSE, save_results=FALSE)
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