Amix

Unsurpassed Integration of Spectroscopy and Metabolomics

Bruker’s AMIX program provides a collection of powerful 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 is offered for Windows, Linux and Unix platforms.

Major AMIX tool-kits include

• Protein-ligand screening
• Structure verification of small molecules
• Analytical Profiling of complex mixtures
• Spectra bases
• Metabolomics

Features

• Straightforward Evaluation of multi-modality data up to 4 dimensions
  (NMR, LC-NMR, MS, LC-MS,FT-MS, UV)
• A complete set of Spectra Analysis Tools including spectra algebra, pattern recognition,  pattern exploration, high through-put tools, complete peak and multiplet analysis, data matching
• A family of data maniulation and data management tools to prepare spectra and build up your own spectra bases
• A SQL interface to optionally store and use spectra directly in an ORACLE data base
• Tools for relative or absolute quantification including peak integration by line shape analysis, peak modelling, maximum entropy methods, pattern quantification
• 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

Protein-Ligand Screening

Receptor based techniques

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

Ligand based techniques

• Automated 1D matching techniques
• SeeDs: combined 1D, STD, LOGSY and CPMG  analysis with and without competitor ligand
• Setup of SeeDs
• Automated execution of SeeDs
• Combined data viewing
• Tabulated reports

Analytical Profiling of complex Mixtures

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

• Safer identification via sub-spectra matching using a spectra base with reference data
  
• Combined identification in 1D, COSY, TOCSY, HSQC and LC-MS
• Details provided in the knowledge base include multiplicity and couplings of signals
• Quantification with 1D or 2D HSQC spectra
• Relative and absolute quantification possible
• Different quantification techniques include normal integration, line shape analysis, maximum entropy based methods
• Full interactive  control of results
• Report available in short and detailed versions, formats include text, html and xml
  
• Result tables may be used as input for PCA analysis (targeted approach)

Metabolomics

AMIX fully integrates spectroscopic and statistical analysis of NMR, HPLC and LS-MS data to better find valid metabolomic results.

• Different bucketing methods including import of external tables
  
• PCA, SIMCA, PLS, PLS-DA, PREDICTION
• Cross-validation and testset validation
• Model building techniques
• Full spectra access from scores, influence and Hotellings plots
• Direct linkage between loadings and spectral regions
• Flexible display set-up
• Linkage between loadings and spectra bases for identification of compounds
• Direct sum formula calculation from mass loadings
• Analysis of variable distributions to detect up/down regulation
• Covariance analysis
• Combined covariance analysis
• Linkage to external attribute table
• Combination with profiling results

Spectra Bases and Data Bases

AMIX contains all 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, links to external data bases can be attached to spectra. Storage is possible on disk or in SQL data bases such as ORACLE. Efficient selection of data is available in all major AMIX tool-kits. 

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