scholarly journals The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research

2019 ◽  
Vol 36 (1) ◽  
pp. 35-107 ◽  
Author(s):  
James B. McAlpine ◽  
Shao-Nong Chen ◽  
Andrei Kutateladze ◽  
John B. MacMillan ◽  
Giovanni Appendino ◽  
...  

With contributions from the global natural product (NP) research community, and continuing the Raw Data Initiative, this review collects a comprehensive demonstration of the immense scientific value of disseminating raw nuclear magnetic resonance (NMR) data, independently of, and in parallel with, classical publishing outlets.

1990 ◽  
Vol 68 (11) ◽  
pp. 2033-2038 ◽  
Author(s):  
Giovanna Barbarella ◽  
Massimo Luigi Capobianco ◽  
Luisa Tondelli ◽  
Vitaliano Tugnoli

The preferential protonation sites of the homo dimers deoxycytidylyl-(3′,5′)-deoxycytidine, thymidylyl-(3′,5′)-thymidine, and deoxyadenylyl-(3′,5′)-deoxyadenosine were established by nitrogen-15 and carbon-13 NMR in dimethyl sulfoxide, in the presence of varying amounts of CF3COOH. The nitrogen-15 NMR data show that in d(CpC) the capability of the two N3 nitrogens to accept the proton is slightly different. In d(TpT) and d(ApA) the protonation of the phosphate group leads to significant variations of the chemical shift of the carbons adjacent to phosphorus. Keywords: deoxydinucleotides, protonation, 15N and 13C NMR.


1976 ◽  
Vol 54 (13) ◽  
pp. 2077-2084 ◽  
Author(s):  
Howard C. Clark ◽  
Kenneth J. Reimer

A series of perfluoroalkyl (Rf—) and fluoroalkyl (RfCH2—) complexes of rhodium(III) have been prepared by oxidative addition reactions of RfI and RfCH2I (Rf = CF3, C2F5 and C3F7) with trans-RhClCO(PMe2Ph)2. The reaction of CF3I with trans-RhClCO(PMePH2)2 gave RhClI(CF3)CO(PMePh2)2 but no reaction was observed with CF3CH2I. The trans stereochemistry of addition has been assigned to all complexes by nuclear magnetic resonance measurements and the comparison of the far-infrared spectra to those of some bromo compounds: RhBrI(CF3)CO(PMe2Ph)2 and RhBrI(C3F7CH2)CO(PMe2Ph)2. Both 1H and 19F nmr data are presented and discussed.


2011 ◽  
Vol 51 (2) ◽  
pp. 725
Author(s):  
Adrian Manescu ◽  
Keith Boyle

In the hydrocarbon exploration process, after a prospect has been identified and an exploration well has been drilled, a critical piece of information is the oil type. Earlier wireline or while-drilling well-logging technologies provided rock properties and saturation information, but relied on expensive sampling and testing to determine oil properties. This weakness was overcome through the introduction of nuclear magnetic resonance (NMR) logs that can provide formation properties—lithology-independent porosity, porosity distribution, permeability, etcetera—and information about the reservoir fluid viscosity. NMR data were recently acquired in complex, high-clay content, low-salinity oil reservoirs. Traditional petrophysical interpretations throughout these reservoirs were confronted with a complex lithology—comprising feldspathic litharenites and volcanic lithic components—high clay content and low formation water salinity, of 3-4 Kppm NaCl eq. This extended abstract shows how acquisition and interpretation of NMR data not only provided porosity and porosity distribution, but also identified oil viscosity across the logged intervals. Advanced NMR log interpretation techniques (2D-NMR maps of diffusion (D) versus T2, int) were used to identify oil NMR signal. This technique produced a continuous profile of diffusion and intrinsic T2 distribution maps. Once the oil NMR signal was identified, an estimation of the oil viscosity was also possible because D and T2, int are related with viscosity. Several available correlations have been used and results were comparable with production data.


Sci ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 6
Author(s):  
Tesfay Gebretsadik ◽  
Wolfgang Linert ◽  
Madhu Thomas ◽  
Tarekegn Berhanu ◽  
Russell Frew

Liquid chromatography (LC)–nuclear magnetic resonance (NMR) combines the advantage of the outstanding separation power of liquid chromatography (LC) and the superior structural elucidating capability of nuclear magnetic resonance (NMR). NMR has proved that it is a standout detector for LC by providing maximum structural information about plant originated extracts, particularly on the isolating ability of isomeric (same molecular formula) and/or isobaric (same molecular weight) compounds as compared to other detectors. The present review provides an overview of the developmental trends and application of LC–NMR in natural product analysis. The different LC–NMR operational modes are described, and how technical improvements assist in establishing this powerful technique as an important analytical tool in the analysis of complex plant-derived compounds is also highlighted. On-flow, stop-flow and loop-storage modes, as well as the new offline mode LC–solid phase extraction (SPE)–NMR and capillary LC (capLC)–NMR configurations which avoid the ingestion of expensive deuterated solvents throughout the experiment, are mentioned. Utilization of cryogenic probe and microprobe technologies, which are the other important promising approaches for guaranteeing sensitivity, are also described. Concluding remarks and future outlooks are also discussed.


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