To extract information from NMR experiments, users need to identify the number of resonances in the spectrum, together with characteristic features such as chemical shifts and intensities. In many applications, particularly those involving biomolecules, this procedure is typically a manual and laborious process. While many algorithms are available to tackle this problem, their performance tends to be inferior to that of an experienced user. Here, we introduce UnidecNMR, which identifies...
[NMR paper] ASAP: An automatic sequential assignment program for congested multidimensional solid state NMR spectra
ASAP: An automatic sequential assignment program for congested multidimensional solid state NMR spectra
Accurate signal assignments can be challenging for congested solid-state NMR (ssNMR) spectra. We describe an automatic sequential assignment program (ASAP) to partially overcome this challenge. ASAP takes three input files: the residue type assignments (RTAs) determined from the better-resolved NCACX spectrum, the full peak list of the NCOCX spectrum, and the protein sequence. It integrates our auto-residue type assignment strategy (ARTIST) with the Monte Carlo simulated annealing...
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03-25-2024 01:50 PM
Automatic 13 C chemical shift reference correction for unassigned protein NMR spectra
Automatic 13 C chemical shift reference correction for unassigned protein NMR spectra
Abstract
Poor chemical shift referencing, especially for 13C in protein Nuclear Magnetic Resonance (NMR) experiments, fundamentally limits and even prevents effective study of biomacromolecules via NMR, including protein structure determination and analysis of protein dynamics. To solve this problem, we constructed a Bayesian probabilistic framework that circumvents the limitations of previous reference correction methods that required protein resonance...
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11-25-2018 06:02 AM
[NMR paper] Automatic Assignment of Methyl-NMR Spectra of Supramolecular Machines Using Graph Theory.
Automatic Assignment of Methyl-NMR Spectra of Supramolecular Machines Using Graph Theory.
Related Articles Automatic Assignment of Methyl-NMR Spectra of Supramolecular Machines Using Graph Theory.
J Am Chem Soc. 2017 Jul 10;:
Authors: Pritišanac I, Degiacomi MT, Alderson TR, Carneiro MG, Ab E, Siegal G, Baldwin AJ
Abstract
Methyl groups are powerful probes for the analysis of structure, dynamics and function of supramolecular assemblies, using both solution- and solid-state NMR. Widespread application of the methodology has been...
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07-12-2017 12:48 AM
Automatic Assignment of Methyl-NMR Spectra of Supramolecular Machines Using Graph Theory
Automatic Assignment of Methyl-NMR Spectra of Supramolecular Machines Using Graph Theory
Iva Pritis?anac, Matteo T. Degiacomi, T. Reid Alderson, Marta G. Carneiro, Eiso AB, Gregg Siegal and Andrew J. Baldwin
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/jacs.6b11358/20170710/images/medium/ja-2016-11358e_0008.gif
Journal of the American Chemical Society
DOI: 10.1021/jacs.6b11358
http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA
http://feeds.feedburner.com/~r/acs/jacsat/~4/VuC8AlNsrfs
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07-11-2017 09:20 AM
Journal Highlight: Automatic assignment of 1H-NMR spectra of small molecules
Journal Highlight: Automatic assignment of 1H-NMR spectra of small molecules
http://www.spectroscopynow.com/common/images/thumbnails/1426b18dc06.jpgA novel data-evaluation procedure for the automatic atom to peak or multiplet assignment of 1H-NMR spectra of small molecules has been developed using a fast and robust expert system.
Read the rest at Spectroscopynow.com
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11-18-2013 10:42 PM
[NMR paper] Bayesian Peak Picking for NMR Spectra.
Bayesian Peak Picking for NMR Spectra.
Related Articles Bayesian Peak Picking for NMR Spectra.
Genomics Proteomics Bioinformatics. 2013 Oct 31;
Authors: Cheng Y, Gao X, Liang F
Abstract
Protein structure determination is a very important topic in structural genomics, which helps people to understand varieties of biological functions such as protein-protein interactions, protein-DNA interactions and so on. Nowadays, nuclear magnetic resonance (NMR) has often been used to determine the three-dimensional structures of protein in vivo. This...
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11-05-2013 06:53 PM
Towards automatic metabolomic profiling of high-resolution one-dimensional proton NMR spectra
Towards automatic metabolomic profiling of high-resolution one-dimensional proton NMR spectra
Abstract Nuclear magnetic resonance (NMR) and Mass Spectroscopy (MS) are the two most common spectroscopic analytical techniques employed in metabolomics. The large spectral datasets generated by NMR and MS are often analyzed using data reduction techniques like Principal Component Analysis (PCA). Although rapid, these methods are susceptible to solvent and matrix effects, high rates of false positives, lack of reproducibility and limited data transferability from one platform to the next....
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03-03-2011 02:06 AM
[NMR paper] Automated peak picking and peak integration in macromolecular NMR spectra using AUTOP
Automated peak picking and peak integration in macromolecular NMR spectra using AUTOPSY.
Related Articles Automated peak picking and peak integration in macromolecular NMR spectra using AUTOPSY.
J Magn Reson. 1998 Dec;135(2):288-97
Authors: Koradi R, Billeter M, Engeli M, Güntert P, Wüthrich K
A new approach for automated peak picking of multidimensional protein NMR spectra with strong overlap is introduced, which makes use of the program AUTOPSY (automated peak picking for NMR spectroscopy). The main elements of this program are a novel...
UnidecNMR: automatic peak detection for NMR spectra in 1-4 dimensions
Linear Mode
