Targeted peak detection

Description

This algorithm opens a csv file with a list of peaks and search each peak in the selected raw data file. The most crucial parameters are "m/z tolerance" and "RT tolerance" which define the window where the algorithm should find the new peak. It is centered in the m/z average and retention time average of the source peak list. Once the best candidate is found inside the window, its shape in RT direction is also checked.

The csv file should have three columns. The first column should contain the expected M/Z, the second column the expected RT and the third the peak name. Each peak should be in a different row.

Method parameters

Name suffix
Suffix to be added to the peak list name.
Peak list file
Path of the csv file containing the list of peaks to be detected.
Field separator
Character(s) used to separate fields in the peak list file.
Ignore first line
Check to ignore the first line of peak list file.
Intensity tolerance
This value sets the maximum allowed deviation from expected shape of a peak in chromatographic direction.
Noise level
The minimum intensity level for a data point to be considered part of a chromatogram. All data points below this intensity level are ignored.
MZ Tolerance
Maximum allowed m/z difference to find the peak
RT tolerance
Maximum allowed retention time difference to find the peak