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

• Published in: Journal of biomolecular NMR Vol. 50; no. 1; pp. 83 - 89
• Main Authors: Nowling, Ronald J., Vyas, Jay, Weatherby, Gerard, Fenwick, Matthew W., Ellis, Heidi J. C., Gryk, Michael R.
• Format: Journal Article
• Language: English
• Published: Dordrecht Springer Netherlands 01.05.2011; Springer Nature B.V
• Subjects: Algorithms; Biochemistry; Biological and Medical Physics; Biophysics; Data processing; Magnetic Resonance Spectroscopy - methods; Physics; Physics and Astronomy; Software; Spectroscopy/Spectrometry; User-Computer Interface; FID; Reconstruction; Software; CONNJUR; Conversion; Spectrum
• ISSN: 0925-2738; 1573-5001
• DOI: 10.1007/s10858-011-9497-1

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.