Identification of tentative marker in Corvina and Primitivo wines with CMC‐se

Kessler, Pavel; Godejohann, Markus

doi:10.1002/mrc.4712

Cited by 25 publications

(85 citation statements)

References 12 publications

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“…14 Automated interpretation of NMR spectra has been a major goal of analytical chemistry for many years. 15 Much of this work has been focused on developing CASE (Computer Aided Structure Elucidation) soware [16][17][18] for automated 2D structure determination and dereplication rather than automated assignment of atoms in a known structure. Typically a number of 2D NMR spectra in addition to the 1D NMR spectra must be provided.…”

Section: Introductionmentioning

confidence: 99%

DP4-AI automated NMR data analysis: straight from spectrometer to structure

2020

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Section: Introductionmentioning

confidence: 99%

DP4-AI automated NMR data analysis: straight from spectrometer to structure

2020

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“…The spectra of antihypertensive drug ajmalicine recorded using the NOAH-4 BMSC supersequence are shown in Fig. 2 along with the CASE structure of the molecule solved using the CMCse software [25,26].…”

Section: Resultsmentioning

confidence: 99%

New NOAH modules for structure elucidation at natural isotopic abundance

Kupče

Claridge

2019

Journal of Magnetic Resonance

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This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

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“…[ 74 ] A very recent article describes, in detail, the Bruker CMC‐se program and its use for natural product structure elucidation. [ 133 ] Unfortunately, there is little published information available yet about the newest of the CASE programs, the Mestrelab program. However, their website does have videos that demonstrate the use of their program for structure elucidation.…”

Section: Use Of a Computer‐assisted Structure Elucidation Program (Case) Can Significantly Minimize The Risk Of Reporting The Wrong Strucmentioning

confidence: 99%

Minimizing the risk of deducing wrong natural product structures from NMR data

Burns

Reynolds

2019

Magnetic Reson in Chemistry

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There continues to be a disturbing number of natural products reported in the literature whose structures are incorrect. At least in part, this reflects the fact that many natural product chemists have limited formal nuclear magnetic resonance training. Gaps in training and lack of awareness regarding the challenges and ambiguities associated with two‐dimensional nuclear magnetic resonance data interpretation can easily lead to errors in structure elucidation. The purpose of this tutorial is to point out some of these issues, highlight the kinds of errors that have been made and provide specific advice on how to avoid these missteps such that the risk of reporting a wrong structure is minimized.

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Identification of tentative marker in Corvina and Primitivo wines with CMC‐se

Abstract: This paper introduces CMC-se-a program for computer-assisted structure elucidation. In the experimental part, the combination of modern analytical methods (LC-SPE-NMR/MS) and structure elucidation software is used for the identification of tentative markers in red wines.

Cited by 25 publications

References 12 publications

DP4-AI automated NMR data analysis: straight from spectrometer to structure

DP4-AI automated NMR data analysis: straight from spectrometer to structure

New NOAH modules for structure elucidation at natural isotopic abundance

Minimizing the risk of deducing wrong natural product structures from NMR data

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