MSP Export

Description

This module exports fragmentation spectra of peaks in the peak list into MSP format file. In addition to the spectra, the following peak characteristics are saved into the file:

Name
Name of the peak as displayed in the peak list
DB#
Row number in the peak list
RT (optional)
Retention time of a feature
ANOVA_P_VALUE (optional)
P-value calculated by the module Data analysis -> One-way ANOVA Test
Num Peaks
Number of peaks in the spectrum

Method Parameters

Add retention time
If selected, each MSP record will contain a line 'RT: retention time'
Add ANOVA p-value (if present)
If selected, each MSP record will contain a line 'ANOVA_P_VALUE: p-value' if such p-value is present
Fractional m/z values
If not selected, all fractional m/z values are rounded to the closest integer and the corresponding peaks are merged
Merging Mode
When peaks are merged, the resulting elution profile is calculated by one of the following rules:
  1. Maximum. In the resulting elution profile, the intensity at retention time t is the maximum of the intensities at t across the merging elution profiles
  2. Sum. In the resulting elution profile, the intensity at retention time t is the sum of the intensities at t for all merging elution profiles