Abstract
Covering: up to 2018With 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. A comprehensive compilation of historic to present-day cases as well as contemporary and future applications show that addressing the urgent need for a repository of publicly accessible raw NMR data has the potential to transform natural products (NPs) and associated fields of chemical and biomedical research. The call for advancing open sharing mechanisms for raw data is intended to enhance the transparency of experimental protocols, augment the reproducibility of reported outcomes, including biological studies, become a regular component of responsible research, and thereby enrich the integrity of NP research and related fields.
Highlights
Rationale 6 – data repositories2.7 Rationale 7 – clinical applications of aromin to montanacin D 3.11 The case of aglalactone 3.12 Diastereoisomers and rotamers 3.13 Data ambiguity 3.14 The importance of details 3.15 Structural instability leads to dynamic complexity 3.16 Acetogenins-the difficulty of con gurational determination
3.6 Clearing the literature of blatantly incorrect natural1.1 Preamble product structures1.2 Dimensionality and completeness3.7 Bredt's rule as a check on structure correctness1.3 Human and machine processing of nuclear magnetic resonance (NMR) data3.8 Correct analysis of coupling constants1.4 Molecular transparency3.9 Sulfones vs. sul nates1.5 Molecular topography3.10 Methylene signal assignments in the structural revision
8.4 The importance of raw data in databases structural information from NMR spectra that were generated via Fourier Transformation (FT) of free induction decays (FIDs), James (Jim) McAlpine received a PhD from UNE, Armidale, Australia, and undertook postdoctoral studies at Northwestern University Medical School, on the biochemistry of macrolide antibiotics
Summary
2.7 Rationale 7 – clinical applications of aromin to montanacin D 3.11 The case of aglalactone 3.12 Diastereoisomers and rotamers 3.13 Data ambiguity 3.14 The importance of details 3.15 Structural instability leads to dynamic complexity 3.16 Acetogenins-the difficulty of con gurational determination
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