Computer processing techniques in high-resolution NMR

Jeannerat, Damien

doi:10.1016/s0066-4103(02)46019-x

Cited by 3 publications

(4 citation statements)

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“…Further improvement in the accuracy of NMR integrations and, thus, the accuracy of NMR-based quantitation using various computer algorithms has been reported. [73][74][75][76] A spreadsheet-based software tool that aids the subsequent evaluation of the quantitative data using the "rule of three" has been reported. 77 Reference Compounds for Validation.…”

Section: The Qhnmr Experimentsmentioning

confidence: 99%

“…In addition, baseline correction routines should also be applied prior to the integration process since they will further contribute to both the accuracy of integrals and their reproducibility. Further improvement in the accuracy of NMR integrations and, thus, the accuracy of NMR-based quantitation using various computer algorithms has been reported. − A spreadsheet-based software tool that aids the subsequent evaluation of the quantitative data using the “rule of three” has been reported…”

Section: The Qhnmr Experimentsmentioning

confidence: 99%

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Quantitative ¹H NMR: Development and Potential of a Method for Natural Products Analysis

2004

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Based on a brief revision of what constitutes state-of-the-art "quantitative experimental conditions" for (1)H quantitative NMR (qHNMR), this comprehensive review contains almost 200 references and covers the literature since 1982 with emphasis on natural products. It provides an overview of the background and applications of qHNMR in natural products research, new methods such as decoupling and hyphenation, and analytical potential and limitations, and compiles information on reference materials used for and studied by qHNMR. The dual status of natural products, being single chemical entities and valuable biologically active agents that need to be purified from complex matrixes, results in an increased analytical demand when testing their deviation from the singleton composition ideal. The outcome and versatility of reported applications lead to the conclusion that qHNMR is currently the principal analytical method to meet this demand. Considering both 1D and 2D (1)H NMR experiments, qHNMR has proved to be highly suitable for the simultaneous selective recognition and quantitative determination of metabolites in complex biological matrixes. This is manifested by the prior publication of over 80 reports on applications involving the quantitation of single natural products in plant extracts, dietary materials, and materials representing different metabolic stages of (micro)organisms. In summary, qHNMR has great potential as an analytical tool in both the discovery of new bioactive natural products and the field of metabolome analysis.

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Section: The Qhnmr Experimentsmentioning

confidence: 99%

Section: The Qhnmr Experimentsmentioning

confidence: 99%

Quantitative ¹H NMR: Development and Potential of a Method for Natural Products Analysis

2004

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“…In order to improve resolution, many processing techniques can be applied. 7,8 Linear prediction, for example, aims at predicting the amplitude of the data points following the few acquired ones, and routinely improves the resolution by a factor of 4-16 depending on the signal-to-noise ratio, but it never reaches the desired improvement factor of 100. The latter goal can be reached in two ways that are alternatives to the brute force increase in the number of increments.…”

Section: Theorymentioning

confidence: 99%

“…The first consists in avoiding the Nyquist condition by giving up the objective of acquiring data points linearly. 8 This makes it impossible to apply discrete Fourier transforms, which is a limitation, but we believe that such non-linear techniques have not said their last word in this context. The second alternative, which we have chosen, is to violate the Nyquist condition: by increasing the t 1 increment delay in order to acquire data points linearly with the longest t 1 evolution times that are of the order of the acquisition times used in one-dimensional experiments.…”

Section: Theorymentioning

confidence: 99%

High resolution in heteronuclear ¹H–¹³C NMR experiments by optimizing spectral aliasing with one‐dimensional carbon data

Jeannerat

2002

Magnetic Reson in Chemistry

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In the chemistry literature it is common to provide NMR data on both proton and carbon spectra based on one-dimensional experiments, but often only proton spectra are assigned. The absence of a complete attribution of the carbons is in good part due to the difficulty in reaching the necessary resolution in the carbon dimension of two-dimensional experiments. It has already been shown that high-resolution heteronuclear spectra can be acquired within nearly the same acquisition time using a violation of the Nyquist condition. For a spectral width reduction by a given factor k, the resolution increases by the same factor as long as it is not limited by relaxation. The price to pay for such an improvement is a k-fold ambiguity in the chemical shift of the signal along the folded or aliased dimension. The computer algorithm presented in this paper takes advantage of the peak list stemming from one-dimensional spectra in order to calculate spectral widths for which the ambiguities in the aliased dimension of heteronuclear experiments are eliminated or at least minimized. The resolution improvement factor is only limited by the natural lineshape and reaches a typical value higher than 100. The program may be set to run automatically on spectrometers equipped with automatic sample changers. Applications to short-range HSQC experiments and long-range HMBC spectra of steroids, carbohydrates, a peptide and a mixture of isomers are shown as examples.

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ChemInform Abstract: Computer Processing Techniques in High‐Resolution NMR.

Jeannerat¹

2002

ChemInform

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Computer processing techniques in high-resolution NMR

Cited by 3 publications

References 469 publications

Quantitative ¹H NMR: Development and Potential of a Method for Natural Products Analysis

Quantitative ¹H NMR: Development and Potential of a Method for Natural Products Analysis

High resolution in heteronuclear ¹H–¹³C NMR experiments by optimizing spectral aliasing with one‐dimensional carbon data

ChemInform Abstract: Computer Processing Techniques in High‐Resolution NMR.

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Computer processing techniques in high-resolution NMR

Cited by 3 publications

References 469 publications

Quantitative 1H NMR: Development and Potential of a Method for Natural Products Analysis

Quantitative 1H NMR: Development and Potential of a Method for Natural Products Analysis

High resolution in heteronuclear 1H–13C NMR experiments by optimizing spectral aliasing with one‐dimensional carbon data

ChemInform Abstract: Computer Processing Techniques in High‐Resolution NMR.

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Quantitative ¹H NMR: Development and Potential of a Method for Natural Products Analysis

Quantitative ¹H NMR: Development and Potential of a Method for Natural Products Analysis

High resolution in heteronuclear ¹H–¹³C NMR experiments by optimizing spectral aliasing with one‐dimensional carbon data