Analysis of NMR data using statistical methods, pattern searches and spectral databases

This 1 day course is designed to introduce the advanced NMR user to NMR analysis using the AMIX software package. Topics will include assessment of spectral quality of large sample sets, preparing data for statistical analysis, bucketing, principal component analysis (PCA), partial least squares regression (PLS) and screening applications. Screening of the collected spectra will include matching against other spectra, matching against spectral databases, and how to build spectral databases. Other tools such as patterns, pattern matching and multi-integration are also covered. Methods taught are easily applied to metabolic profiling and various screening applications such as raw materials, compound libraries, and extracts. Attendance of a related 1 day course, NMR Screening, covering optimization of the study design and instrument optimization is highly recommended for applications of AMIX using large sample sets.


  • Referencing data from large sample sets
  • Multi-Integration
  • Patterns and MATCH
  • Bucketing
  • Statistics: PCA, SIMCA, PLS, PLS-DA
  • Spectral database (SBASE) and knowledge base


This course will assume NMR and TopSpin knowledge. Attendance at Avance II - Liquids or the equivalent is required.

Overview: NMR Training United States