CONNJUR Workflow Builder: a software integration environment for spectral reconstruction

• Published in: Journal of biomolecular NMR Vol. 62; no. 3; pp. 313 - 326
• Main Authors: Fenwick, Matthew, Weatherby, Gerard, Vyas, Jay, Sesanker, Colbert, Martyn, Timothy O., Ellis, Heidi J. C., Gryk, Michael R.
• Format: Journal Article
• Language: English
• Published: Dordrecht Springer Netherlands 01.07.2015; Springer Nature B.V
• Subjects: Biochemistry; Biological and Medical Physics; Biophysics; Computational Biology; Nuclear Magnetic Resonance, Biomolecular - methods; Physics; Physics and Astronomy; Software; Spectroscopy/Spectrometry; User-Computer Interface; Data model; Spectral reconstruction; Software integration; CONNJUR; NUS
• ISSN: 0925-2738; 1573-5001
• DOI: 10.1007/s10858-015-9946-3

CONNJUR Workflow Builder (WB) is an open-source software integration environment that leverages existing spectral reconstruction tools to create a synergistic, coherent platform for converting biomolecular NMR data from the time domain to the frequency domain. WB provides data integration of primary data and metadata using a relational database, and includes a library of pre-built workflows for processing time domain data. WB simplifies maximum entropy reconstruction, facilitating the processing of non-uniformly sampled time domain data. As will be shown in the paper, the unique features of WB provide it with novel abilities to enhance the quality, accuracy, and fidelity of the spectral reconstruction process. WB also provides features which promote collaboration, education, parameterization, and non-uniform data sets along with processing integrated with the Rowland NMR Toolkit (RNMRTK) and NMRPipe software packages. WB is available free of charge in perpetuity, dual-licensed under the MIT and GPL open source licenses.