mz_deco {mzDeco} R Documentation

Chromatogram data deconvolution

Description

Usage

mz_deco(ms1,
    tolerance = "ppm:20",
    baseline = 0.65,
    peak.width = "3,15",
    joint = FALSE,
    parallel = FALSE,
    dtw = FALSE,
    feature = NULL,
    rawfile = NULL,
    sn.threshold = 1);

Arguments

ms1

a collection of the ms1 data or the mzpack raw data object, this parameter could also be a XIC pool object which contains a collection of the ion XIC data for run deconvolution.

tolerance

the mass tolerance for extract the XIC data for run deconvolution.

feature

a numeric vector of target feature ion m/z value for extract the XIC data.

parallel

run peak detection algorithm on mutliple xic data in parallel mode?. [as boolean]

Details

Authors

BioNovoGene

Value

a vector of the peak deconvolution data, in format of xcms peak table liked or mzkit PeakFeature data object. the result data vector may contains the rt shift data result, where you can get this shift value via the rt.shift attribute name, rt shift data model is clr type: RtShift.

clr value class

Examples

 require(mzkit);
 
 imports "mzDeco" from "mz_quantify";
 
 let rawdata = open.mzpack("/path/to/rawdata.mzXML");
 let ms1 = rawdata |> ms1_scans();
 let peaks = mz_deco(ms1, tolerance = "da:0.01", peak.width = [3,30], 
    dtw = TRUE);
 
 write.peaks(peaks, file = "/data/save_debug.dat");
[Package mzDeco version 1.0.0.0 Index]