Delivering Increased Capabilities, Convenience and Productivity for Small Molecule and Biomolecular NMR Analysis

MUNICH, Germany — At Analytica 2010, Bruker BioSpin announces the release of TopSpin™ 3.0, the newest, feature-packed version of the industry-leading software for NMR. Small molecule applications greatly benefit from the further development and refinement of the Complete Molecular Confidence™ (CMC) concept through improved spectral prediction, plus an expanded array of tools aimed at optimizing the workflow for molecular structure analysis. Non-Uniform Sampling (NUS) enables a dramatic reduction in acquisition time for multi-dimensional spectra. NMR’s unique capabilities for studying protein and nucleic acid conformations and dynamics are now fully exploited by the introduction of the Protein Dynamics Center package.

The acquisition of multi-dimensional data can now be greatly accelerated using Non-Uniform Sampling (NUS) techniques. Based on a research collaboration with Professor Orekhov and co-workers at the University of Gothenburg, TopSpin 3.0 incorporates NUS as part of a routine workflow, including optimized sampling schemes and data processing via Multi-Dimensional Decomposition. NUS can also improve spectral resolution without any increase in measurement time.

For small molecule analysis, TopSpin 3.0 offers the CMC-i ™ (Complete Molecular Confidence – Integrity) module for an integrated and automated structure confidence assessment based on proton NMR. An automatic report provides a quick overview on the consistency of structure and NMR spectra, freeing the spectroscopist from this tedious task.

TopSpin 3.0 now also includes the CMC-q ™ (Complete Molecular Confidence – Quantification) module, delivering fully automated concentration determination in drug discovery screening applications. Absolute quantification of a series of samples can be automatically performed, enabling users to define mass content, relative amounts of substances and purity.

The new Protein Dynamic Center module enables method-oriented workflow that maximizes efficient protein data evaluation, providing all relevant dynamic parameters, such as T1, T2, Rex, with minimum user interaction. This new capability is aimed at stream-lined exploration of the dynamics of large bio-molecules.

TopSpin 3.0 exploits the latest 64-bit features of the new operating systems, Windows 7 and CentOS 5, for optimum performance. Its new intuitive and workflow-oriented user interface and optimized sample data management delivers a long list of additional innovative features, all designed to speed up both operation and sample analysis throughput for higher efficiency. TopSpin 3.0 is now also available in an affordable student version, enabling universities to expand their students’ NMR curriculum.

“With the addition of Non-Uniform Sampling, Automated Structure Confidence Analysis, Automated Concentration Determination and the new Protein Dynamic Center, we transform cutting-edge ‘research methods’ in small molecule and bio-molecule applications into ‘routine tools’. These and other TopSpin 3.0 innovations give researchers and industrial NMR spectroscopists new capabilities for obtaining results significantly faster, more conveniently and with greater accuracy,” commented Dr. Bruno Guigas, Director of NMR Software Development at Bruker BioSpin.