MS-Xelerator comprises 4 modular software components that enable data analysis for LC-MS, GC-MS and CE-MS experiments, as shown below:
The Browser – Impurity Profiling
This module is especially useful for the exploration of samples from Impurity Profiling and Peak Purity Analysis. The Browser Module consists of a very fast interactive graphical environment to explore mass chromatograms and mass spectra based on either the Total Ion Current or the Base Peak Chromatogram. Different mass chromatograms can be overlaid, normalized, rescaled and at the same time compared to external signals, e.g. UV-traces.
MS Compare - Biomarker Discovery & Metabolomics
MS Compare enables comparison of a series of LC-MS samples coming from impurity profiling, metabolite profiling or biomarker discovery studies. The comparison can be done using mass chromatograms or mass spectra. A number of different views can be constructed to either see similarities or differences between selected samples (Heatmaps, 3D views, Local Screening Plots, Profile Plots etc). More advanced chemometric techniques like Cluster Analysis and Principal Component Analysis (PCA) are also available.A number of preprocessing methods can enhance the quality of your data. Additionally, four alignment algorithms can be used to correct for retention time shifts between the samples: Offset Shifting, Cross Correlation, Correlation Optimized Warping and Peak Based Warping.
The MS Compare module also contains a Biomarker Discovery algorithm, optimized to perform automated two-class comparisons. Whenever you have two sample classes, e.g. control vs. disease or normal vs. treated, the Biomarker algorithm will find unique peaks discriminating the two classes. These peaks can be visualized in so-called Biomarker Surfaces Maps or exported as tables
MPeaks – Peak picking algorithms
Most LC-MS data sets can be analyzed with MS-Xelerator in less than 10 seconds, after which the user has a number of unique filter operations to enhance the search for relevant peaks and components.
IPeaks - Isotope Pattern Recognition & Quantitative Proteomics
IPeaks is dedicated to finding peaks in your data having specific isotopic patterns. These patterns can be “natural” as will be the case in drugs containing e.g. Cl, Cl2, Br or they may have been introduced by using special stable isotope labelling techniques like: SILAC, ICAT, ECAT, SITE, 14N/15N, 16O/18O, etc.
See Downloadable Resources for further technical information.
To register for a free trial of MS Xelerator or to learn more, please visit the MSMetrix web site (http://www.proteomesoftware.com).