Bruker BioSpin AMIX

Category Metabolomics/Metabonomics>Metabolic Profiling/Analysis Systems/Tools and Proteomics>Mass Spectrometry Analysis/Tools

Abstract Bruker BioSpin’s AMIX (Analysis of MIXtures) system provides a collection of advanced tools that enable you to get the most out of your data. AMIX provides many integrated routines for statistical and spectroscopic analyses.

Productivity for a wide variety of applications, such as metabolomics, small molecules research and mixture analysis are enhanced.

Unique is the combined analysis of NMR and MS data. In many applications like ‘structure verification’ they confirm each other while in other applications like metabolomics they are also complementary.

You benefit from a customizable user interface and highly optimized performance. Apart from general analysis tools, a set of specialized tool-kits are offered for different applications. They may be run individually or in combined mode.

AMIX provides:

1) Straightforward Evaluation of multi-modality data up to 4 dimensions [NMR, LC-NMR, Mass Spectrometry (MS), Liquid Chromatography-Mass Spectrometry (LC-MS), Fourier Transform-Mass Spectrometry (FT-MS), and ultraviolet (UV)];

2) A complete set of Spectra Analysis Tools including spectra algebra, pattern recognition, pattern exploration, high through-put tools, complete peak and multiple analysis, and data matching;

3) A family of data manipulation and data management tools to prepare spectra and build up your own spectra bases;

4) A SQL interface to optionally store and use spectra directly in an ORACLE data base;

5) Tools for relative or absolute quantification including peak integration by line shape analysis, peak modeling, maximum entropy methods, and pattern quantification;

6) A command mode that allows important functionality like bucket table calculation and spectra matching to be executed in other program environments, e.g. in TopSpin Au programs - (TopSpin™ is a software package for the acquisition, processing and analyzing of NMR data).

Major AMIX tool-kits include:

1) Analytical Profiling of complex mixtures.

2) Metabolomics.

3) Protein-ligand screening.

4) Spectra bases.

5) Structure verification of small molecules.

1) Analytical Profiling of complex Mixtures -- features/capabilities --

AMIX offers a profiling module for the identification and quantification of complex mixtures. Spectral and molecular information are provided in a spectra base and knowledge base (KB). It applies to 1D and 2D NMR as well as LC-MS spectra.

• a) Safer identification via sub-spectra matching using a spectra base with reference data;
• b) Combined identification in 1D, COrrelation SpectroscopY (COSY), TOtal Correlation SpectroscopY (TOCSY), Heteronuclear Single Quantum Coherence (HSQC) and LC-MS;
• c) Details provided in the knowledge base (KB) include multiplicity and couplings of signals;
• d) Quantification with 1D or 2D HSQC spectra;
• e) Relative and absolute quantification possible;
• f) Different quantification techniques include normal integration, line shape analysis, and maximum entropy based methods;
• g) Full interactive control of results;
• h) Report(s) available in short and detailed versions, formats include Text, HTML and XML; and
• i) Result tables may be used as input for PCA analysis (targeted approach).

2) Metabolomics -- features/capabilities --

AMIX fully integrates spectroscopic and statistical analysis of Nuclear Magnetic Resonance (NMR), High-Performance Liquid Chromatography (HPLC) and Life Sciences-Mass Spectrometry (LS-MS) data to better find valid metabolomic results.

• a) Different bucketing methods including import of external tables;
• b) Principal Component Analysis (PCA), Soft Independent Modeling of Class Analogy (SIMCA), Projections to Latent Structures (PLS), PLS Discriminant Analysis (PLS-DA), PREDICTION;
• c) Cross-validation and test-set validation;
• d) Model building techniques;
• e) Full spectra access from scores, influence and Hotellings plots;
• f) Direct linkage between loadings and spectral regions;
• g) Flexible display set-up;
• h) Linkage between loadings and spectra bases for identification of compounds;
• i) Direct sum formula calculation from mass loadings;
• j) Analysis of variable distributions to detect up/down regulation;
• k) Covariance analysis;
• l) Combined covariance analysis;
• m) Linkage to external attribute table; and
• n) Combination with profiling results.

3) Protein-Ligand Screening -- features/capabilities --

AMIX fully supports the analysis of protein-ligand binding combining interactive and automated tools. Effects of binding can be studied in spectra of labeled proteins or unlabelled ligands. Application to a large series of spectra is possible.

Receptor based techniques -

• a) Automated HSQC comparison to detect spectral changes;
• b) PCA analysis to differentiate origin of changes;
• c) Transfer of assignments between spectra;
• d) Peak tracing in titration series; and
• e) Tabulated reports, e.g. with peak distances, volumes and line width.

Ligand based techniques -

Automated 1D matching techniques -

• a) SeeDs: combined 1D, Saturation Transfer Difference (STD), Ligand Observed via Gradient SpectroscopY (LOGSY) and Carr-Purcell-Meiboom-Gill (CPMG) analysis with and without competitor ligand;
• b) Setup of SeeDs;
• c) Automated execution of SeeDs;
• d) Combined data viewing; and
• e) Tabulated reports.

4) Spectra Bases and Data Bases -- features/capabilities --

AMIX contains all the necessary tools to build up your own spectra bases or use Bruker‘s commercial spectra base. Spectra are cleaned-up and assigned before being stored in a special compressed format.

Automation and history tracking allows fast batch processing. User defined keys, molecular information, and links to external data bases can be attached to spectra. Storage is possible on disk or in SQL data bases such as ORACLE.

Note: Efficient selection of data is available in all major AMIX tool-kits.

• a) Preparation tool-kit to clean up spectra;
• b) Automated and batch clean-up tools are available;
• c) Clean-up tracking via history mechanism;
• d) Attachment of user defined keys for efficient selection from spectra bases;
• e) Multiple alternative compound names;
• f) Spectra bases may contain 1D, 2D NMR data and molecular structures;
• g) AMIX can handle multiple spectra bases; and
• h) Spectra base access is available inside any application, e.g. linked to loadings analysis in metabolomics.

5) Structure Verification of Small Molecules -- features/capabilities --

AMIX offers a verification suite to utilize characteristics of the chemical synthesis if available and shift prediction otherwise. 1D and 2D HSQC spectra may be used.

Tools are fully or semi-automated. Efficient visual inspection via color coded result panels and text tables. Any technique can be combined with a fully automated LC-MS analysis.

• a) Patented AutoDROP method (e.g. AutoDROP can decompose HSQC spectra into patterns related to molecular fragments) for verification in combinatorial synthesis using HSQC or 1D spectra;
• b) Semi-automated scaffold method for verification in parallel synthesis based on 1D spectra;
• c) Interface to PERCH for prediction of 1D and 2D spectra; and
• d) Visual and peak based comparison of experimental and predicted spectra.

Key features of the LC-MS analysis are:

• a) Automated signal detection including multiple row correlation;
• b) Calculation and test of isotope distributions;
• c) Complete adduct analysis; and
• d) Full result reporting.

System Requirements

AMIX is offered for Windows, Linux and UNIX platforms.

Manufacturer

• Bruker BioSpin Corporation
• 15 Fortune Drive
• Billerica, MA 01821-3991 USA
• NMR Tel: (+1) (978) 667-9580
• NMR Fax: (+1) (978) 667-0985
• NMR E-mail: sales@nmr.bruker-biospin.com

Manufacturer Web Site Bruker BioSpin AMIX

Price Contact manufacturer.

G6G Abstract Number 20657

G6G Manufacturer Number 104304