Targeted and non-targeted NMR profiling: for metabolomics, screening and quality control

Overview of NMR data acquisition and processing for metabolomics using TopSpin and IconNMR and data evaluation and statistics using the AMIX and Assure software packages

This course outlines the key procedures and NMR spectrometer parameter optimizations required to obtain and analyze the high quality data for use with targeted and non-targeted metabolomics approaches. Proper experimental design and timely execution are necessary to eliminate the observance of uncorrelated markers which are not associated with the phenomenologically relevant changes in sample components. Since high-throughput screening methods for quantification and statistics are extremely sensitive to sample and instrumental variations, the most important experimental details for a successful study are discussed. Skills learned in this course may be applied to any study utilizing quantification and chemometrics approaches such as evaluation of biofluids, botanical materials, drugs, oils or excipients.

Participants will be given tips on preparing samples, setting up experiments, configuring automation and performing data analysis.


Techniques for preparing data for statistical analysis will include rapid analysis of spectra to determine quality, bucketing and bucketing types, principal component analysis (PCA), and partial least squares (PLS) regression. All statistical data analysis and manipulations will be performed using tools available in the AMIX and Assure software packages. Compound or biomarker identification with integration using a spectral database will be covered.


This course assumes general NMR knowledge and familiarity with TopSpin and IconNMR. Attendance at Avance II - Liquids or the equivalent is required.