1988 Clore & Gronenborn, 1994).ĭespite the simplicity implied by its moniker, reconstructing a frequency domain spectrum from the time domain signal is a lengthy process in FT-NMR. FT-NMR experiments are collected in less time than continuous wave (CW), with higher sensitivity and allow the introduction of indirect time dimensions and multidimensional NMR ( Jeener, 1971 Oschkinat et al. The application of the Fourier transform (FT) to NMR spectroscopy ( Ernst & Anderson, 1966) has been revolutionary. WB is available free of charge in perpetuity, dual-licensed under the MIT and GPL open source licenses. 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. 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 simplifies maximum entropy reconstruction, facilitating the processing of non-uniformly sampled time domain data. 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. 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.
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