Amix

光谱和代谢组学的无与伦比整合

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.

唯一的是NMR和MS数据的组合分析。在许多应用程序等应用程序验证中，它们相互确认，而在其他应用程序（例如代谢组学）中，它们也是互补的。您从可自定义的用户界面和高度优化的性能中受益。除了一般分析工具外，还为不同的应用提供了一组专门的工具包。它们可以单独或组合模式运行。Amix适用于Windows，Linux和Unix平台。

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

蛋白质筛选

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

基于配体的技术

• 自动化1 d匹配技术
• SeeDs: combined 1D, STD, LOGSY and CPMG analysis with and without competitor ligand
• 种子的设置
• 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
  
• 1D，舒适，Tocsy，HSQC和LC-MS中的合并识别
• 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
• 报告以简短和详细的版本可用，格式包括文本，HTML和XML
  
• Result tables may be used as input for PCA analysis (targeted approach)

Metabolomics

AMIX完全整合了NMR，HPLC和LS-MS数据的光谱和统计分析，以更好地找到有效的代谢组结果。

• Different bucketing methods including import of external tables
  
• PCA, SIMCA, PLS, PLS-DA, PREDICTION
• Cross-validation and testset validation
• Model building techniques
• 全光谱访问ss 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
• 通过历史机制清理跟踪
• 用户定义的密钥的附件从光谱库中有效选择
• 多个替代化合物名称
• 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