A two-stage approach to automatic determination of1H NMR coupling constants

Cobas, Juan Carlos; Constantino-Castillo, V.; Martín-Pastor, Manuel; Rı́o-Portilla, Federico del

doi:10.1002/mrc.1623

Cited by 23 publications

(21 citation statements)

References 19 publications

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“…. [40] We have measured the same previously unreported proton couplings of strychnine with our new pulse sequence obtaining similar but slightly higher values (see Supporting Information) together with an additional coupling constant, 5 J(H-15b,H-22), close to our experimental resolution of 1.0 Hz (calcd 0.7 Hz).…”

Section: Resultssupporting

confidence: 59%

Toward the Complete Prediction of the ¹H and ¹³C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances

Bagno

Rastrelli

Saielli

2006

Chemistry A European J

195

200

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The NMR parameters (1H and 13C chemical shifts and coupling constants) for a series of naturally occurring molecules have been calculated mostly with DFT methods, and their spectra compared with available experimental ones. The comparison includes strychnine as a test case, as well as some examples of recently isolated natural products (corianlactone, daphnipaxinin, boletunone B) featuring unusual and/or crowded structures and, in the case of boletunone B, being the subject of a recent revision. Whenever experimental spectra were obtained in polar solvents, the calculation of NMR parameters was also carried out with the Integral Equation-Formalism Polarizable Continuum Model (IEF-PCM) continuum method. The computed results generally show a good agreement with experiment, as judged not only by statistical parameters but also by visual comparison of line spectra. The origin of the remaining discrepancies is attributed to the incomplete modeling of conformational and specific solvent effects.

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Section: Resultssupporting

confidence: 59%

Toward the Complete Prediction of the ¹H and ¹³C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances

Bagno

Rastrelli

Saielli

2006

Chemistry A European J

195

200

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“…Alternatively, two different options were proposed to certify the accuracy in such measurements: (i) the use of individualized scaling factors (AP + k*IP) and (ii) a data validation process from the individual analysis of the acquired IP and AP data and further comparison with the IPAP results. To demonstrate the accuracy of our measurements, Table compares the values extracted from the IPAP, J‐resolved and E.COSY patterns in Figs with those measured from the selHSQMBC‐IPAP and selHSQMBC‐TOCSY‐IPAP experiments previously published by our group, and also with other experimental data . It is shown that the IPAP technique provides values of the same order as those published by all these other methods.…”

Section: Resultsmentioning

confidence: 64%

Simultaneous measurement of J(HH) and two different ⁿJ(CH) coupling constants from a single multiply edited 2D cross‐peak

Saurí

Parella

2013

Magnetic Reson in Chemistry

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Three different J-editing methods (IPAP, E.COSY and J-resolved) are implemented in a single NMR experiment to provide spin-state-edited 2D cross-peaks from which a simultaneous measurement of different homonuclear and heteronuclear coupling constants can be performed. A new J-selHSQMBC-IPAP experiment is proposed for the independent measurement of two different (n)J(CH) coupling constants along the F2 and F1 dimensions of the same 2D cross-peak. In addition, the E.COSY pattern provides additional information about the magnitude and relative sign between J(HH) and (n)J(CH) coupling constants.

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“…In the case of NMR data, these speci c actions are the addition and/or removal of peaks, integration of signals, coupling constant and multiplicity calculation and assignment. Multiplicities are automatically inferred by known libraries [27,28] and are checked by additional rules to ensure the correctness of the results. The generated information such as the identi ed signals, coupling constants and multiplicity can be summarized in form of a signal list.…”

Section: Spectra Editor and Control Panel For One Dimensional 1 H Nmrmentioning

confidence: 99%

ChemSpectra: A web-based spectra editor for analytical data

Huang

Tremouilhac

Nguyẽ̂n

et al. 2020

Preprint

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ChemSpectra, a web-based software to visualize and analyze spectroscopic data, integrating solutions for IR (infrared spectroscopy), MS (mass spectrometry), and one-dimensional 1 H and 13 C NMR (proton and carbon nuclear magnetic resonance) spectroscopy, is described. ChemSpectra serves as web-based tool for the analysis of the most often used types of one-dimensional spectroscopic data in synthetic (organic) chemistry research. It was developed to support in particular processes for the use of open file formats which enable the work according to the FAIR data principles. The software can deal with the open file formats JCAMP-DX (IR, MS, NMR) and mzML (MS) proposing these data file types to gain interoperable data. ChemSpectra can be extended to read also other formats as exemplified by selected proprietary mass spectrometry data files of type RAW and NMR spectra files of type FID. The JavaScript-based editor can be integrated with other software, as demonstrated by integration into the Chemotion electronic lab notebook (ELN) and Chemotion repository, demonstrating the implementation into a digital work environment that offers additional functionality and sustainable research data management options. ChemSpectra supports different functions for working with spectroscopic data such as zoom functions, peak picking and automatic peak detection according to a default or manually defined threshold. NMR specific functions include the definition of a reference signal, the integration of signals, coupling constant calculation and multiplicity assignment. Embedded into a web application such as an ELN or a repository, the editor can also be used to generate an association of spectra to a sample and a file management. The file management supports the storage of the original spectra along with the last edited version and an automatically generated image of the spectra in png format. To maximize the benefit of the spectra editor for e.g. ELN users, an automated procedure for the transfer of the detected or manually chosen signals to the ELN was implemented. ChemSpectra is released under the AGPL license to encourage its re-use and further developments by the community.

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A two-stage approach to automatic determination of1H NMR coupling constants

Cited by 23 publications

References 19 publications

Toward the Complete Prediction of the ¹H and ¹³C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances

Toward the Complete Prediction of the ¹H and ¹³C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances

Simultaneous measurement of J(HH) and two different ⁿJ(CH) coupling constants from a single multiply edited 2D cross‐peak

ChemSpectra: A web-based spectra editor for analytical data

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A two-stage approach to automatic determination of1H NMR coupling constants

Cited by 23 publications

References 19 publications

Toward the Complete Prediction of the 1H and 13C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances

Toward the Complete Prediction of the 1H and 13C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances

Simultaneous measurement of J(HH) and two different nJ(CH) coupling constants from a single multiply edited 2D cross‐peak

ChemSpectra: A web-based spectra editor for analytical data

Contact Info

Product

Resources

About

Toward the Complete Prediction of the ¹H and ¹³C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances

Toward the Complete Prediction of the ¹H and ¹³C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances

Simultaneous measurement of J(HH) and two different ⁿJ(CH) coupling constants from a single multiply edited 2D cross‐peak