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Setting industry standards with TopSpin™

Bruker’s TopSpin™ software package for NMR data analysis and the acquisition and processing of NMR spectra.

The latest release of TopSpin® software, 4.0, features a new, user-friendly GUI which provides easy access to vast experiment libraries including standard Bruker pulse sequences and user generated experiment libraries for both industrial and academic users. The GUI enables users to build and organize their own customized experiment libraries via simple drag and drop, provides multiple options for experiment setup and optimization, enables script based parameter adjustment, and makes the setup of sophisticated experiments simple and efficient. For users who must be compliant with the GxP regulations, the software supports the multiple principles of data integrity.

TopSpin offers a fully workflow-oriented user interface and exploits the latest 64-bit features of modern Windows / CentOS / macOS operating systems for optimum memory usage. Both its new workflow-oriented and intuitive user interface and optimized sample data management deliver a long list of additional innovative features, all designed to speed up operation and sample analysis throughput for higher cost efficiency.

TopSpin was designed with a highly intuitive interface utilizing the most widespread standards familiar from word processing, graphics or presentation programs, providing the same look-and-feel for your NMR applications on Windows®, Linux®, and Mac.

TopSpin is available free of charge for all academic users. The academic license is available here.

Downloads

To download the latest Topspin version, click here.

Features

  • Full control of your Avance and Fourier spectrometers
  • Intuitive industry standard user interface, the perfect solution for both routine users and experts
  • Comprehensive functionalities for processing, displaying and analyzing single and multidimensional spectra
  • Assisted acquisition
  • Advanced non-uniform sampling methods
  • Unlimited offline processing capabilities
  • Small molecule characterization
  • BioToolsTM - Biomolecular NMR made easy
  • Method development environment
  • Result publishing, predefined and user-defined layouts
  • Lineshape analysis for solid-state NMR, including dynamic NMR
  • Simple and efficient structure elucidation of small molecules with CMC-seTM
  • Support tools (e.g. audit trailing, electronic signatures, auto-archiving etc.) available for GxP regulations
  • Special licenses for students and universities

User Interface

  • Intuitive industry standard user interface, the perfect solution for both routine users and experts
  • Comprehensive functionalities for processing, displaying and analyzing one and multi-dimensional spectra
  • Assisted acquisition
  • Result publishing, predefined and user-defined layouts
  • Deconvolution/spectrum simulation/iteration
  • Individual user customization (experiments, commands, toolbars, workflows)
  • Comprehensive documentation
  • PC (Windows / Linux) or Mac
  • Regulatory compliance (GLP, GMP) support tools (audit trailing, electronic signature, auto-archiving)
  • Flexible licensing for various applications
  • Special licenses for students and universities

Supported operating systems

TopSpin 4 requires a 64 bit operating system. Windows 7, 10 or CentOS are required for spectrometer control. Processing version of Topspin is also available for macOS. Detailed list of supported operating system may be found here.

To successfully install and run TopSpin under CentOS, additional packages must be present:

Acquisition and Processing Packages

  • NUS Professional Processing Package
  • Small molecule structure elucidation (option)
  • Structure confidence analysis (option)
  • Structure chemical shift prediction (option)
  • BioTools™ - protein NMR made easy
  • Solids lineshape analysis

Absolute Quantification - CMC-q

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.

Fully automated concentration determination
CMC-q, Absolute Quantification

Structure Elucidation CMC-se

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

Small Molecule Structure Elucidation CMC-se™
Starting from a chemical formula and common NMR experiments, peaks are automatically picked and entered into a correlation table

Non Uniform Sampling

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)

Sparse data samling using NUS
Non Uniform Sampling (NUS) is a fully integrated acquisition and processing feature of TopSpin

Dynamics Center

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.
 

Protein Dynamic Center helps to explore the dynamics of large bio-molecules
The new Dynamics Center is a method-oriented workflow that maximizes efficient protein data evaluation

LabScape

Service & Life Cycle Support for Magnetic Resonance and Preclinical Imaging

Bruker’s commitment to provide customers with unparalleled help throughout the buying cycle, from initial inquiry to evaluation, installation, and the lifetime of the instrument is now characterized by the LabScape service concept.

LabScape Maintenance Agreements, On-Site On-Demand and Enhance Your Lab are designed to offer a new approach to maintenance and service for the modern laboratory

Download LabScape Brochure