NMRanalyst
Automated Analysis of Multidimensional NMR Spectra
NMRanalyst | | | | | | | |
 

NMRanalyst is a software package for the automated analysis of multidimensional NMR spectra. By using novel mathematical approaches, the software can compete with an experienced spectroscopist in the sensitivity, reliability, accuracy, and speed of the data analysis. Given the shown noisy 2D INADEQUATE NMR spectrum of prednisone, NMRanalyst identifies the unaliased correlations shown by black bounding boxes and the F1 aliased ones shown by green bounding boxes:

2D INADEQUATE NMR Spectrum

NMRanalyst takes under one minute to analyze this spectrum on a PC. The numerical analysis results can be displayed in the form of the corresponding simulated spectrum:

Simulated 2D INADEQUATE Spectrum

The identified molecular carbon skeleton can be directly displayed as shown below. The carbon atoms are represented by their NMR chemical shifts and the bonds are labeled by the determined carbon-carbon coupling constant:

Molecular Carbon Skeleton

The software is available for:

  • Red Hat Linux (Enterprise 4, Enterprise 5, and compatible)
  • Microsoft Windows (2000, XP, Vista with installation in compatibility mode)
and supports the analysis of:
  • ADEQUATE, 
  • DQF-COSY,
  • HETCOR, HMBC, HSQC,
  • INADEQUATE,
  • NOESY, ROESY, TOCSY, and 
  • 3D spectra.

Please see the NMRanalyst Manual or download its PDF version for a detailed description of NMRanalyst. Included are examples of the automated analysis of the various spectrum types, and references to the relevant publications. For an example application of the 3D analysis software to human ubiquitin, see 3D Analysis.

A novel extension of this analysis package is the AssembleIt module which combines the analysis results from different types of NMR spectra. It then generates all possible structures based on this often incomplete or even partly incorrectly assigned spectral information.

NMRanalyst Order Information

A DVD for each supported computer platform with practice datasets is available from ScienceSoft, LLC and can be ordered online. For more information and assistance on ordering, please contact Mail: dunkel@ScienceSoft.net.

NMRanalyst Support

NMRanalyst is an ongoing medium size software project (over 120,000 lines of source code plus third party libraries several times this size). Despite best efforts on our part, shortcomings might be discovered. Please check the following technical information in case of a question or suspected bug. Often the answer is in the manual. If these resources cannot resolve your problem, please email a detailed description for reproducing the suspected program problem to the address below. A serious effort will be made to reproduce problems on our development computers and the reproducible problems will be resolved in the order of decreasing urgency (not necessarily in the order they were reported).

To resolve NMRanalyst questions and problems, please use the following free support resources (in the suggested order):

  1. Check at least the NMRanalyst Manual Index, Table of Contents, and the latest FAQ.
  2. Submit a bug report: Mail: ScienceSoft support.

NMRanalyst Advantages

Benefits of automation

  • Important for multidimensional spectra with potentially thousands of correlations.
  • Replacement of simplistic peak-picking algorithms in existing structure-elucidation and molecular modeling software.
  • Faster than both data acquisition and manual spectral analysis.

Efficient spectrometer use

  • Three times higher analysis sensitivity than visual methods (depending on used spectrum type).
  • Simultaneous analysis of all acquired phase components.

Analysis result improvements

  • Simulated and residual spectra allow intuitive verification of analysis results.
  • Accurate parameter values by data modeling with quantum-mechanically derived spin system description.
  • Reliable distinction of valid resonances from noise, diagonal signals, and spectral ridges.
  • Accurate coupling constants from 2D INADEQUATE, DQF-COSY, and HMBC spectra.
  • Accurate resonance integrals from NOESY and ROESY signals.
  • Easy comparison of a series of NMR spectra and automatic NOE build-up curve generation for NOESY and ROESY spectra.
  • Resonance detection probabilities and parameter error values simplify assembly of larger spin systems from analysis results.
  • Reliable resonance detection in multidimensional spectra through exhaustive search of 1D resonance location combinations.
  • Reliable and reproducible analysis results.
  • Possible application of NMR in areas requiring a high throughput and automation level (e.g., quality control).
  • Reliable autophasing of multidimensional spectra.

Convenience

  • Differences between spectrum types are hidden by a consistent Java user interface.
  • Analysis results are reported in a consistent format across all spectrum types.
  • Software available on MS Windows and Linux.
  • Support Varian and Bruker FID and spectrum formats.

NMRanalyst 3.5 Release Notes

  • FindIt contains over 14.5 million (compared to 8.2 million in NMRanalyst 3.4) unique molecular structures.
  • NMRanalyst 3.5 includes the "findit" shell script. It automatically analyzes 1D proton and/or carbon FIDs, determines the best matching structures among the 14.5 million FindIt structures, and displays the best matches with NMRgraph. It can be run from the UNIX Shell included in NMRanalyst.
  • Extracting best matching FindIt structures has been optimized to give a significant speed improvement compared to NMRanalyst 3.4.
  • Updated user interface to Java 5 and JavaHelp to 2.0_05.
  • Optimized the 1d_analysis program:
    • Increased the threshold for non-proton resonance linewidths from 10 to 20 Hz width-at-half-height. So broader carbon resonances can be detected.
    • Reduced detection threshold for sensitivity enhancement.
    • Used more iterations for reliable non-linear regression analysis.
    • Detection of resonances which are closer together.
    • Spectral resonances in Bruker spectra are detected up to 0.5% of a spectral edge.
    • Reduced Bruker 1D proton spectrum baseline correction to first FID point correction.

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