NMR Prediction Software and Tubeless NMR - an Analytical Tool for Screening of Combinatorial Libraries
Antony Williams, Sergey Golotvin and Sergey Bakulin
Abstract
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 suite which allows the user to access
and
process NMR data directly from the spectrometer and display in a 96 well
plate
format. The spectral curves generated can be stored directly in a database
and
associated with chemical structures and user definable textual data fields.
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 between the
spectra.
The obtained values are then displayed using color coding to display ranges
for
the match factors.
The software allows the user to access time domain or processed NMR data
directly from the spectrometer and bulk process a plate of experimental
data using
a group macro processing feature. Following processing the spectra
automatically
populate a database of proprietary or industry standard SQL format. In the
database window spectra can be associated with chemical structures and up to
16,000 user definable text fields. A database built in such a manner can
contain
ca. 500,000 spectra, with or without associated structures. Such databases
can be
searched individually using search capabilities for structure,
substructure, full
spectrum, single or multi subspectra, and via textual fields describing
spectral
parameters and user data fields. Spectral, subspectral or multi-subspectral
searching can be performed across the combinatorial plate data contained
within
the database. This method can be used for the searching of starting material
spectra for example, as well as spectral responses associated with particular
"functional groups" that can be detected by NMR. We will provide an
overview of the toolset in its entirety.
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