orals 5th Asia-Pacific NMR Symposium 2013

New Methods for Fast NMR Data Acquisition and Analysis: Application to Metabolomics (#96)

Hanudatta Atreya 1
  1. NMR Research Centre, Indian Institute of Science, Bangalore, India

A suite of new NMR experiments for rapid data acquisition have been developed for applications in metabolomics. These experiments are divided into two sets. One set of experiments are based on acquiring a series of 2D 1H-1H and 13C-1H correlation spectra in a single data set using the multiple receiver system. Some of the correlation spectra in this set involve the methodology of reduced dimensionality NMR spectroscopy, which facilitates the acquisition of high dimensional spectra rapidly. The second set involves a modified DOSY experiment to increase the speed of measuring the translational diffusion coefficient of molecules. In all the experiments, the application of non-uniform sampling to accelerate data collection is demonstrated. In order to facilitate analysis of these data sets, we have developed a novel semi-automated method for determining the peak fidelity and chemical shift assignments. Given a set of spectra from different samples, the algorithm uses multivariate analysis for determining the consistency between the spectra but also uses a new cross ratio method to extract differences between them. This takes cares of any differences in overall concentrations between the samples. The application of these methods in two different projects: cancer cell metabolism and in-vitro fertilization will be presented.