Analysis of multiplets in two‐dimensional NMR spectra by topological classification: Applications to vinblastine and cyclosporin A

Pfändler, Peter; Bodenhausen, Geoffrey

doi:10.1002/mrc.1260261014

Cited by 39 publications

(17 citation statements)

References 18 publications

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“…Other approaches were based on new NMR spectroscopic methods designed to provide suitable spectral information for automated interpretation. 8,9 Because of the intrinsic complexity of this task, however, most of these attempts have been of limited scope. In contrast to other steps involved in structural studies by NMR, such as data acquisition and threedimensional structure calculation, for which computers are being extensively used, the initial step of NMR data analysis, i.e.…”

Section: Introductionmentioning

confidence: 99%

Computer-assisted structure elucidation: application of CISOC-SES to the resonance assignment and structure generation of betulinic acid

Chen

Bodenhausen

Qiu³

et al. 1998

Magn. Reson. Chem.

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Section: Introductionmentioning

confidence: 99%

Computer-assisted structure elucidation: application of CISOC-SES to the resonance assignment and structure generation of betulinic acid

Chen

Bodenhausen

Qiu³

et al. 1998

Magn. Reson. Chem.

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“…In 2D, 3D and 4D spectra there are 8, 26 and 80 closest neighbours, respectively. For reducing the possible number of such simple peaks, usually a minimum threshold is required (Neidig et al, 1984;Glaser and Kalbitzer, 1987;Novic and Bodenhausen, 1988;Pf~indler and Bodenhausen, 1988a;Stoven et al, 1989;Eccles et al, 1991). With the help of the program, a suitable threshold can be obtained by analysing a set of defined regions where no true signals are expected.…”

Section: Module 2: Local Analysismentioning

confidence: 99%

AURELIA, a program for computer-aided analysis of multidimensional NMR spectra

et al. 1995

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AURELIA is an advanced program for the computer-aided evaluation of two-, three- and four-dimensional NMR spectra of any type of molecule. It can be used for the analysis of spectra of small molecules as well as for evaluation of complicated spectra of biological macromolecules such as proteins. AURELIA is highly interactive and offers a large number of tools, such as artefact reduction, cluster and multiplet analysis, spin system searches, resonance assignments, automated calculation of volumes in multidimensional spectra, calculation of distances with different approaches, including the full relaxation matrix approach, Bayesian analysis of peak features, correlation of molecular structures with NMR data, comparison of spectra via spectral algebra and pattern match techniques, automated sequential assignments on the basis of triple resonance spectra, and automatic strip calculation. In contrast to most other programs, many tasks are performed automatically.

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“…They are like a 'black box' to the non-expert, making it difficult for them to be widely applied. A less ambitious but perhaps more controllable approach consists in focusing on homonuclear correlation spectroscopy where, in the absence of any data about the carbons, the holy grail is the proton coupling network 5,6 that greatly facilitates spectral interpretation of natural products. In this context, Sengstschmid et al 7 have been very successful in improving the analysis of DQF-COSY spectra by proposing a reliable method to determine the position of cross peaks.…”

Section: Introductionmentioning

confidence: 99%

“…In this context, Sengstschmid et al 7 have been very successful in improving the analysis of DQF-COSY spectra by proposing a reliable method to determine the position of cross peaks. 6 The latter step used to be one of the bottlenecks on the way towards a completely automatic analysis of DQF-COSY spectra.…”

Section: Introductionmentioning

confidence: 99%

“…The program presented here allows the user to see when difficulties occur and to assess the reliability of the results. It includes a module that compiles the results in the form of colored coupling networks 12 providing information on both chemical shifts and coupling constants. A drawback of any computer-assisted analysis is that the user must understand what the software does.…”

Section: Introductionmentioning

confidence: 99%

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Application of frequency domain deconvolution to DQF-COSY spectra for the determination of coupling constants as a tool for signal assignment based on coupling networks

Jeannerat

2000

Magn. Reson. Chem.

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Scalar coupling constants can be extracted from the cross peaks of correlation spectra by applying deconvolution to the frequency domain. This requires high resolution in the directly detected dimension. A three‐step automated procedure is presented as a free package running in combination with a major commercial processing software. The initial step allows one to measure coupling constants in an interactive manner in high‐resolution cross‐peak multiplets of weakly coupled spin systems. The user can follow the recursive analysis to assess the reliability of the results. If needed, the course of the automatic procedure can be changed. A second module compiles the data of the cross‐peak analysis and assembles the proton spin network. The algorithm assigns data to a given nucleus if it encounters full consistency of both chemical shifts and coupling constants in all relevant cross peaks. The pairing of signals symmetric with respect to the diagonal defines the connectivity of the spin network. The last module displays the coupling network in a pleasing presentation. Application to androst‐4‐ene‐3, 17‐dione is presented. This example shows that assignment of the coupling network to the molecular structure becomes straightforward. Copyright © 2000 John Wiley & Sons, Ltd.

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Analysis of multiplets in two‐dimensional NMR spectra by topological classification: Applications to vinblastine and cyclosporin A

Cited by 39 publications

References 18 publications

Computer-assisted structure elucidation: application of CISOC-SES to the resonance assignment and structure generation of betulinic acid

Computer-assisted structure elucidation: application of CISOC-SES to the resonance assignment and structure generation of betulinic acid

AURELIA, a program for computer-aided analysis of multidimensional NMR spectra

Application of frequency domain deconvolution to DQF-COSY spectra for the determination of coupling constants as a tool for signal assignment based on coupling networks

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