MS Resolver™

Resolving Multicomponent GC-MS/LC-MS into
Spectra and Chromatograms

GC-MS and LC-MS instruments provide huge amounts of data. For complex samples, the chromatographic separation is never complete. This results in overlapping chromatographic peaks, and mass spectra that are a mix of several components. MS-Resolver is an automated software package that decomposes the recorded signals into contributions from each component. This is done with a minimum of user interaction, which means that MS-Resolver is easy to use

MS Resolver contains procedures for:

· Data import. CDF, MATLAB, and CSV are supported.

· Pre-screening of the data to remove parts without information

· Division of data into peak clusters to speed up calculations

· Baseline drift and background spectra are removed automatically

· Resolution into mass spectra and chromatographic profiles of the individual components

· Export of resolved profiles

Dividing data into peak clusters

2D MS data usually contains a large number of spectra. It is not uncommon to encounter data with more than 10,000 spectra. A TIC of a part of such a data set is shown in the figure to the right. Peaks are often clustered. There are also time regions where no components elute. Such zero component regions are very useful, but it makes sense to treat the resolution of each peak cluster individually. MS Resolver does this task automatically.

Data reduction

Many mass numbers contain no recordings at all, or just recordings of noise. The presence of such mass numbers reduces the quality of the resolution process, and they are therefore eliminated from the data prior to resolution. It is important to notice that different mass numbers are removed from different peak clusters.

Background correction

2D MS data can contain background for a variety of reasons. Changes in detector performance can lead to offset and drift in the chromatographic baseline. Column bleeding can lead to the presence of a background spectrum. This makes it necessary to perform a background correction prior to the resolution procedure.

Resolution into mass spectra and chromatographic profiles

MS Resolver uses a modified version of the Gentle method when resolving the data. MS-Resolver has successfully resolved complex data containing more than 500 components. The chromatographic profiles can easily be integrated and the spectra exported to compare with spectral libraries.

Resolving Multicomponent GC-MS/LC-MS into Spectra and Chromatograms

Plot of raw data

MS Resolver contains procedures for: ·

Data import. CDF, MATLAB, and CSV are supported. ·
Pre-screening of the data to remove parts without information
Division of data into peak clusters to speed up calculations
Baseline drift and background spectra are removed automatically
Resolution into mass spectra and chromatographic profiles of the individual components
Export of resolved profiles

Dividing data into peak clusters
2D MS data usually contains a large number of spectra. It is not uncommon to encounter data with more than 10,000 spectra. A TIC of a part of such a data set is shown in the figure to the right. Peaks are often clustered. There are also time regions where no components elute. Such zero component regions are very useful, but it makes sense to treat the resolution of each peak cluster individually. MS Resolver does this task automatically

Data reduction
Many mass numbers contain no recordings at all, or just recordings of noise. The presence of such mass numbers reduces the quality of the resolution process, and they are therefore eliminated from the data prior to resolution. It is important to notice that different mass numbers are removed from different peak clusters.
Background correction
2D MS data can contain background for a variety of reasons. Changes in detector performance can lead to offset and drift in the chromatographic baseline. Column bleeding can lead to the presence of a background spectrum. This makes it necessary to perform a background correction prior to the resolution procedure.
Resolution into mass spectra and chromatographic profiles
MS Resolver uses a modified version of the Gentle method when resolving the data. MS-Resolver has successfully resolved complex data containing more than 500 components. The chromatographic profiles can easily be integrated and the spectra exported to compare with spectral libraries.