
MS-XeleratorÔ
MS-Xelerator is an extremely fast and comprehensive software product for processing of
Liquid Chromatography – Mass Spectrometry (LC/MS) data, with expandability to
other types of data such as GC/MS or CE/MS as well. Basic application areas of
MS-Xelerator are:
·
Impurity
Profiling
·
Degradation
Profiling
·
Metabolite
Profiling
·
Differential
Analysis
·
Metabonomics
·
Quantitative
Proteomics &
·
Biomarker
Discovery
When it comes to finding Differences
Sample A
Differential Analysis Marked are peaks from Sample A, not found in B
Sample B
It is well known that due to automation of sample preparation and acquisition,
the amount of data from LC-MS experiments, in the above areas, has increased
extremely.
The processing of
data can be divided in two parts. The first step consists of finding all
significant components in the data. The second step involves the use of
additional information to pick out the relevant components from the list of
significant ones. Especially the part of finding significant components in a
data set is a time consuming task which is strongly dependent of the problem
and the knowledge of the analyst involved. Many significant peaks however
are not relevant (13C
isotope peaks, adduct peaks, matrix components, etc.). These non-relevant peaks
will have to be removed using dedicated algorithms.
MS-Xelerator consists of four modules, each of which contains of a
number of unique algorithms which are unparalleled in speed, sensitivity and
ease of use. Many of the problems encountered in the above areas can be solved
using MS-Xelerator. New algorithms and methods are continuously being added to
the program, especially in the area of Metabonomics and Biomarker Discovery.
MS-Xelerator
Overview:
The Browser:
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. The module is especially useful for the exploration of
samples from Impurity Profiling and Peak Purity Analysis.
MPeaks: Fast and powerful algorithms
for peak picking
Most LC-MS data sets
can be analyzed with MS-Xelerator in less than 10 seconds, after which the user
will have a number of unique filter operations to enhance the search for
relevant peaks and components.
Unique Filter Operations, a large number of filter operations can be used to further reduce the
data, e.g.:
·
Peak list editing and sorting, export results to
text files or Excel
·
De-isotoping of peaks, calculate charge states
and monoisotopic peaks
·
Differential Analysis – Blanc and or reference
correction
·
Link results to Mascot
·
Accurate mass filters, & mass defect
filtering
·
Na & K adduct recognition
·
Convert peaks to components (peak clustering)
·
Identification of Metabolite and Degradation
products
·
Construction of user specified peak lists
·
MPeaks Batch Manager: process list of samples
simultaneously
IPeaks: Isotope Pattern Recognition & Quantitative
Proteomics
IPeaks is dedicated to finding peaks/components 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 labeling
techniques like: SILAC, ICAT, ECAT, 14N/15N, 16O/18O, etc. The latter ones
are often used in the field of (Expression) Proteomics.
SILAC: Stable Isotope Labeling
for amino Acids in Cell Culture
ICAT: Isotope Coded Affinity
Tag
ECAT: Element Coded Affinity Tag
SITE: Stable Isotope Tagging
of Epitopes
Peaks having specific isotope patterns or peaks from labelled compounds
are found by IPeaks in a fraction of the time compared to a manual screening of
the data set. The search will be performed on the raw data. No identification
(of peptides) using database searching will be necessary. The IPeaks module
contains the following features:
·
Four different Isotope Matching algorithms, some require co-elution
others not
·
Choose from predefined isotope patterns: Cl, Cl2, Br, 13C,
Binomial Distributions, 16O/18O labeling, SILAC 13C/15N,
14N/15N labeling or create you own isotope pattern
·
Adjust ratios between isotope peaks; ratio’s based on peak height or
peak area
·
Special Isotope filtering algorithms and Plot handling.
MS Compare: Biomarker Discovery & Metabonomics
Within MS Compare you can compare 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. Groups of samples (classes) can be colored
to more easily detect differences between the groups. After a manual screening,
important peaks can be stored to so-called profile tables. Based on these
tables 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). The tables are also used to perform more
advanced chemometric techniques like Cluster
Analysis and Principal Component Analysis (PCA).
A number of preprocessing
methods are available to 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 is
linked to all other modules in MS-Xelerator. Samples can be linked to MPeaks to
do an in-depth full analysis. 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 to tables.
Browser Module
showing TIC in overlay with UV-signal, extracted ions and the
mass spectrum of the selected
scan.
MS Compare Module, Top: Overlay of TIC’s and Extracted Ion Currents.

MPeaks Module
showing peak height sorted results
Peak
Profile Plots – Plot Peak areas for
all samples or all peaks

Biomarker Surface Map showing unique peaks

MPeaks Viewer – Matrix Plot (5x6), select mass chromatograms or mass
spectra

MPeaks Viewer
– Line Plot, peaks sorted by
retention time, possible metabolites
are identified and labeled

MPeaks Viewer – Dot Plot, in overlay with Total Ion Current

MS-XeleratorÔ
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Download Amsterdam Biomarker Summit Poster 2007
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Contact mailto:info@msmetrix.com