The commercially available spectrometers all have such software: Delta (Delta), TopSpin (TopSpin), and VnmrJ (VnmrJ).
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There exist a large number of software packages available for spectral reconstruction.
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Finally, a few of the mathematical functions must be parameterized interactively, or by trial and error after examining the effect on the transformed data. Other information is prior knowledge gained from experience with the spectrometer or from experience with the sample preparation and conditions. Some of this information is captured during data collection and stored as metadata with the time domain data. Most of these operations must be parameterized with attention to the properties of the specific spectrum being reconstructed, including the digital resolution of the collected data, the relative frequencies of unwanted signals, the anticipated intensities of both signals and noise and the various modes of possible data collection. This process is undertaken for each of the various independent dimensions within a single multidimensional experiment. Finally, the phase components of the signals are modified to provide purely absorptive line shapes. Baseline distortions are commonly corrected for by operations in either the time and frequency domains. Unwanted signals are commonly de-convolved from the time domain data as a first step, followed by linear prediction (LP) techniques for increasing sensitivity and resolution, apodization/windowing functions for improving line-shape, and zero-filling to improve digital resolution ( Verdi et al. Many mathematical operations are applied stepwise to the data in order to correct for artifacts introduced by the data collection hardware/software, remove unwanted signals, increase sensitivity and resolution, phase the spectrum so all signals appear absorptive, and correct for baseline distortions/offsets ( Ernst et al. 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.
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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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