Software for fitting of NMR spectra in MATLAB is presented. Spectra are fitted in the frequency domain, using Fourier transformed lineshapes, which are derived using the experimental acquisition and processing parameters. This yields more accurate fits compared to common fitting methods that use Lorentzian or Gaussian functions. Furthermore, a very time-efficient algorithm for calculating and fitting spectra has been developed. The software also performs initial peak picking, followed by subsequent fitting and refinement of the peak list, by iteratively adding and removing peaks to improve the overall fit. Estimation of error on fitting parameters is performed using a Monte-Carlo approach. Many fitting options allow the software to be flexible enough for a wide array of applications, while still being straightforward to set up with minimal user input.
[NMR paper] A Pipeline Software Architecture for NMR Spectrum Data Translation.
A Pipeline Software Architecture for NMR Spectrum Data Translation.
Related Articles A Pipeline Software Architecture for NMR Spectrum Data Translation.
Comput Sci Eng. 2012 May 1;15(1):76-83
Authors: Ellis HJ, Weatherby G, Nowling RJ, Vyas J, Fenwick M, Gryk MR
Abstract
The problem of formatting data so that it conforms to the required input for scientific data processing tools pervades scientific computing. The CONNecticut Joint University Research Group (CONNJUR) has developed a data translation tool based on a pipeline architecture...
[NMR paper] Efficient analysis of protein 2D NMR spectra using the software package EASY.
Efficient analysis of protein 2D NMR spectra using the software package EASY.
Related Articles Efficient analysis of protein 2D NMR spectra using the software package EASY.
J Biomol NMR. 1991 Jul;1(2):111-30
Authors: Eccles C, Güntert P, Billeter M, Wüthrich K
The program EASY supports the spectral analysis of biomacromolecular two-dimensional (2D) nuclear magnetic resonance (NMR) data. It provides a user-friendly, window-based environment in which to view spectra for interactive interpretation. In addition, it includes a number of automated...
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08-21-2010 11:16 PM
[NMR analysis blog] Mnova 6.0, at last! GSD, Line Fitting, Data Analysis, handling of LC/GC/MS data and m
Mnova 6.0, at last! GSD, Line Fitting, Data Analysis, handling of LC/GC/MS data and much more!
It's been over 6 weeks since my last post on this blog but don’t worry, I haven’t been idle. On the contrary, I have a very good excuse for this lack of posts: We all at Mestrelab have been working very hard trying to get version 6.0 of Mnova finished. Now I’m delighted to announce that we have done it and version 6.0 is finally available for download from our Web site. This is certainly a major upgrade of the software in which we have put a lot of work and passion. It brings a number of...
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News from NMR blogs
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08-21-2010 09:12 PM
Numbat: an interactive software tool for fitting Δχ-tensors to molecular coordinates using pseudocontact shifts
Numbat: an interactive software tool for fitting Δχ-tensors to molecular coordinates using pseudocontact shifts
Christophe Schmitz, Mitchell J. Stanton-Cook, Xun-Cheng Su, Gottfried Otting and Thomas Huber
Journal of Biomolecular NMR; 2008; 41(3) pp 179 - 189
Abstract:
Pseudocontact shift (PCS) effects induced by a paramagnetic lanthanide bound to a protein have become increasingly popular in NMR spectroscopy as they yield a complementary set of orientational and long-range structural restraints. PCS are a manifestation of the χ-tensor anisotropy, the Δχ-tensor, which in turn can be...
INFOS: spectrum fitting software for NMR analysis
Linear Mode
