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CONNJUR spectrum translator: an open source application for reformatting NMR spectral data

NMR spectroscopists are hindered by the lack of standardization for spectral data among the file formats for various NMR data processing tools. This lack of standardization is cumbersome as researchers must perform their own file conversion in order to switch between processing tools and also restri...

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Autores principales: Nowling, Ronald J., Vyas, Jay, Weatherby, Gerard, Fenwick, Matthew W., Ellis, Heidi J. C., Gryk, Michael R.
Formato: Texto
Lenguaje:English
Publicado: Springer Netherlands 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3085058/
https://www.ncbi.nlm.nih.gov/pubmed/21409563
http://dx.doi.org/10.1007/s10858-011-9497-1
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author Nowling, Ronald J.
Vyas, Jay
Weatherby, Gerard
Fenwick, Matthew W.
Ellis, Heidi J. C.
Gryk, Michael R.
author_facet Nowling, Ronald J.
Vyas, Jay
Weatherby, Gerard
Fenwick, Matthew W.
Ellis, Heidi J. C.
Gryk, Michael R.
author_sort Nowling, Ronald J.
collection PubMed
description NMR spectroscopists are hindered by the lack of standardization for spectral data among the file formats for various NMR data processing tools. This lack of standardization is cumbersome as researchers must perform their own file conversion in order to switch between processing tools and also restricts the combination of tools employed if no conversion option is available. The CONNJUR Spectrum Translator introduces a new, extensible architecture for spectrum translation and introduces two key algorithmic improvements. This first is translation of NMR spectral data (time and frequency domain) to a single in-memory data model to allow addition of new file formats with two converter modules, a reader and a writer, instead of writing a separate converter to each existing format. Secondly, the use of layout descriptors allows a single fid data translation engine to be used for all formats. For the end user, sophisticated metadata readers allow conversion of the majority of files with minimum user configuration. The open source code is freely available at http://connjur.sourceforge.net for inspection and extension. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1007/s10858-011-9497-1) contains supplementary material, which is available to authorized users.
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spelling pubmed-30850582011-06-06 CONNJUR spectrum translator: an open source application for reformatting NMR spectral data Nowling, Ronald J. Vyas, Jay Weatherby, Gerard Fenwick, Matthew W. Ellis, Heidi J. C. Gryk, Michael R. J Biomol NMR Article NMR spectroscopists are hindered by the lack of standardization for spectral data among the file formats for various NMR data processing tools. This lack of standardization is cumbersome as researchers must perform their own file conversion in order to switch between processing tools and also restricts the combination of tools employed if no conversion option is available. The CONNJUR Spectrum Translator introduces a new, extensible architecture for spectrum translation and introduces two key algorithmic improvements. This first is translation of NMR spectral data (time and frequency domain) to a single in-memory data model to allow addition of new file formats with two converter modules, a reader and a writer, instead of writing a separate converter to each existing format. Secondly, the use of layout descriptors allows a single fid data translation engine to be used for all formats. For the end user, sophisticated metadata readers allow conversion of the majority of files with minimum user configuration. The open source code is freely available at http://connjur.sourceforge.net for inspection and extension. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1007/s10858-011-9497-1) contains supplementary material, which is available to authorized users. Springer Netherlands 2011-03-16 2011 /pmc/articles/PMC3085058/ /pubmed/21409563 http://dx.doi.org/10.1007/s10858-011-9497-1 Text en © The Author(s) 2011 https://creativecommons.org/licenses/by-nc/4.0/This article is distributed under the terms of the Creative Commons Attribution Noncommercial License which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.
spellingShingle Article
Nowling, Ronald J.
Vyas, Jay
Weatherby, Gerard
Fenwick, Matthew W.
Ellis, Heidi J. C.
Gryk, Michael R.
CONNJUR spectrum translator: an open source application for reformatting NMR spectral data
title CONNJUR spectrum translator: an open source application for reformatting NMR spectral data
title_full CONNJUR spectrum translator: an open source application for reformatting NMR spectral data
title_fullStr CONNJUR spectrum translator: an open source application for reformatting NMR spectral data
title_full_unstemmed CONNJUR spectrum translator: an open source application for reformatting NMR spectral data
title_short CONNJUR spectrum translator: an open source application for reformatting NMR spectral data
title_sort connjur spectrum translator: an open source application for reformatting nmr spectral data
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3085058/
https://www.ncbi.nlm.nih.gov/pubmed/21409563
http://dx.doi.org/10.1007/s10858-011-9497-1
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