Absolute quantification of a series of samples can be automatically performed enabling users to define mass content, relative amounts of substances and purity. This delivers fully automated concentration determination in drug discovery screening applications.

Starting from a chemical formula and common NMR experiments, peaks are automatically picked and entered into a correlation table. This information is then interpreted by a structure-determination algorithm and structures that are consistent with the data are generated. These structures can then be ranked according to comparison with chemical shift predictions, thus narrowing down the possibilities, to assist the researcher in determining their structure. →more

Non Uniform Sampling (NUS) is a fully integrated acquisition and processing feature since TopSpin 3.0. It allows routine use and is available for to all kinds of NMR experiments.  An automatically generated and optimized NUS sparse list defines the sampling pattern leading to the fractional data acquisition. Multi-dimensional decomposition then allows to calculate the missing data points enabling a regular Fourier Transform processing of the complete data set, all done in a fully automatic fashion.

NUS removes a time barrier for high-resolution multidimensional NMR spectroscopy and is especially useful for multi-dimensional  experiments in biomolecular NMR, where time savings  up to a factor of 4 in 3D experiments or 10 and even more in 4D and  5D experiments can be achieved.  With NUS, new protein structure determination experiments now become feasible.

Small molecule applications  based on 2D spectra can also benefits from an accelerated acquisition by a factor of  2. Of special interest here are improvements in spectral resolution and quality delivered by NUS without the need to increase the overall acquisition time.

The setup and execution of NUS experiments is covered by the TopSpin license. This includes also the processing of 2D spectra. Processing of 3D – 5D NUS spectra requires additional license.

NUS implementation in TopSpin results from a research collaboration with Prof. Orekhov and co-workers. NUS in TopSpin 3.0 benefits from proven algorithms and programs such as NUS-Sampler and MDDNMR (Orekhov, V.Y., I. Ibraghimov, and M. Billeter, J. Biomol. NMR, 2003. 27(2):p. 165-173)

The new Dynamics Center is a method-oriented workflow that maximizes efficient protein data evaluation, providing all relevant dynamic parameters, such as T1, T2, Rex, with minimum user interaction. The new capability is aimed at exploring the dynamics of large bio-molecules.