NMR Software

TopSpin

The latest release of TopSpin® software, 4.1.3, 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.
topspin

Highlights

Smart Acquisition
Effective workflows for routine and expert users make it possible to get high quality data in the shortest possible time.
Advanced Processing
Fast and flexible algorithms for processing and analysis.
Application platform
A wide range of addons is available
Adaptive workflow
Use the built in scripting to automate your workflow

The latest release of TopSpin® software, 4.1.3, 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 all supported platforms.


 

Eigenschaften

TopSpin Features

  • Full control of your AVANCE spectrometer
  • Intuitive user interface, the perfect solution for both routine users and experts
  • Comprehensive functionalities for processing, displaying and analyzing one and multidimensional spectra
  • Assisted acquisition

             - Experiment selector

             - Advanced non-uniform sampling methods

              - bioTop

              - TopSolids

  • Method development environment
  • Flexible task automation (scripting)

              - AU programs

              - Python (jython)

  • Data integrity support (e.g. audit trails, electronic signatures, auto-archiving etc.) to achieve compliance
  • Unlimited offline processing capabilities
  • Result publishing, predefined and user-defined layouts
  • Comprehensive analysis tools

              - Simple and efficient structure elucidation of small molecules with CMC-seTM

              - Small molecule characterization

              - Lineshape analysis for solid-state NMR, including dynamic NMR

  • Educational package

              - Topspin processing license is free for academia 

                     - NMR Guide

                     - Simulation of NMR experiments

                     - ClassRoom edition of CMC-se and CMC-assist
 

Experiment Selector - Intuitive acquisition setup

Topspin contains hundreds of predefined experiments (parameter sets). The most important of these are available in the integrated Experiment Selector.
The parameter sets have been categorized and displayed as a tree. This combines the required flexibility and ease of use. Only one mouse click is required to prepare an experiment based on the selected parameter set.
The spectrometer user can create their own personal selector that matches their own preferences.
 

Anwendungen

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)

Comparison of 2D HSQC spectra acquired using traditional sampling and NUS. The NUS spectrum on the right side has 4 times better resolution and the experiment was 4 times faster compared to the uniform sampled spectrum on the left side

Advanced acquisition tools

Topspin includes rich set of tools supporting the setup and design of experiments using shaped pulses. New waveforms may be designed and their behavior visualised.

 

Movement of magnetization vector during an adiabatic rf pulse. The bottom picture shows an excitation profile of such pulse.

Educational Features

Topspin processing license is free for academia. This includes several tools supporting the understanding of NMR experiments and the analysis of the acquired data
 
NMRSim
 
NMRSim is a fully featured simulator of 1D and 2D NMR experiments. The standard Bruker pulse programs are interpreted and the NMR experiment is simulated step by step in the same way as it is executed on a real spectrometer. The result is standard Bruker data set, which is processed in the same way any Bruker NMR data set. The simulation supports also selective pulses and magnetic field gradients.
 
This allows to use NMR-Sim as a virtual NMR spectrometer both for education or science.
 
CMC ClassRoom
 
The Topspin license for academia includes the licenses for the CMC ClassRoom software edition. These tools allow to learn basic workflows for small molecules verification and elucidation.


Just one click from chemical structure to spectra. NMR features are predicted on the fly and used to calculate the spectra.
Simulation of 2D COSY using the magnetic field gradients for coherence selection. Changing the relative sign of gradient pulses switched between the P and N type of spectra.

Spezifikationen

Supported Operating Systems

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

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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