NMR Prediction Software and Tubeless NMR -
an Analytical Tool for Screening of Combinatorial Libraries

Antony Williams, Sergey Bakulin, Sergey Golotvin

Tubeless NMR is quickly becoming the method of choice for the application of the Nuclear Magnetic Resonance technique to the analysis of combinatorial libraries. Coupling automation with flow NMR technology now allows NMR spectra to be acquired on materials populating a combinatorial plate in only a few hours. This routine acquisition of large amounts of spectral data can indeed increase the rate of throughput for such analyses but the technology can lead to an inordinate amount of data with no appropriate manner to track and database the information in a facile manner.

Since the chemist can often offer suggestions for the structures expected for each vial on the plate it would be appropriate to attempt to relate the experimental spectra to those predicted for the structure.The development of software to allow the databasing of NMR spectral curves associated with molecular structures, and the application of NMR prediction algorithms to allow comparison of experimental and predicted spectra has been addressed. We will present a software solution which allows the user to access and process NMR data directly from the spectrometer and display in a 96 well plate format. H1 NMR prediction algorithms allow predicted spectra to be generated for each of the suggested structures and displayed on screen for direct visual comparison with the experimental spectra. An analysis for matching experimental and predicted spectra can be performed based on the differences in shifts, integrals and multiplicities between the spectra. The obtained values are then displayed using color coding to display ranges for the match factors.

Download presentation in PDF format (403 Kb) or MS Word 95 format (295 Kb zip file).