Flow Injection Proton Nuclear Magnetic Resonance Spectroscopy Combined With Pattern Recognition Methods: Implications for Rapid Structural Studies and High Throughput Biochemical Screening

Abstract

The applicability of novel NMR flow probe technology has been tested by the measurement of 300 MHz ¹H NMR spectra of a series of rat urine samples. Compared with conventional automatic operation, the method resulted in a significantly increased rate of sample throughput, required minimal spectrometer optimisation before each measurement and avoided the need for expensive and fragile NMR sample tubes. The NMR approach has been coupled with computer methods for spectral data reduction and classification using, in this case, principal components analysis. The flow probe NMR approach offers distinct advantages in situations where large numbers of samples require NMR analysis in a short period of time. These could include routine samples from high throughput chemical synthesis, biofluid samples for drug toxicity monitoring as shown here, samples for clinical diagnosis or real-time analysis in chemical production facilities.