Demonstration of Professional Preview of FAIR (Findable, accessable, inter-operable and re-usable) NMR Data files using MestreNova and Mpublish.

DOI: 10.14469/hpc/1053 Metadata

Created: 2016-07-22 07:27

Last modified: 2019-04-04 08:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Andrew McLean
Co-author: Charles ROMAIN
Co-author: Clare Bakewell
Co-author: Matthew Harvey

Description

Demonstration of Professional Preview (ProView) of NMR Data files using MestreNova using a digitally signed file (.mnpub) for use with MestreNova 11, containing a temporary license file which unlocks the full functionality of the MestreNova 11+ program for the dataset specified only.

Files

FilenameSizeTypeDescription
A guide to setting up and uploading files to the Imperial HPC Data Repository.pdf 254KB application/pdf A guide to setting up and uploading files to the Imperial HPC Data Repository

Member of collection / collaboration

DOIDescription
10.14469/hpc/1088 Data Repository Project

Members

DOIDescription
10.14469/hpc/1087 Diethyl Zinc NMR Spectra
10.14469/hpc/1095 Diethylzinc : Bruker NMR files
10.14469/hpc/1273 1H NMR Test
10.14469/hpc/3005 Mpublish using JCSMP-DX IR spectra

Associated DOIs

Current dataset ...DOIDescription
References 10.1002/anie.201700977 Kinetic Resolution of 2-Substituted Indolines via N-Sulfonylation using an Atropisomeric 4-DMAP-N-oxide Organocatalyst
References 10.1021/acs.joc.6b02008 Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling & Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D
References 10.1021/acs.joc.6b02008 Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D
References 10.1021/acsomega.7b00482 Synthesis and Reactions of 3,3',4,4'-Tetrahydro-1H,1'H-2,2'-spirobi[quinoline] Derivatives
References 10.1021/acs.orglett.7b00642 Total Synthesis of (+)-Lophirone H and its Pentamethylether Utilizing an Oxonium-Prins Cyclisation,
References 10.1021/jacs.5b13070 Chemoselective Polymerizations from Mixtures of Epoxide, Lactone, Anhydride, and Carbon Dioxide
References 10.1021/jacs.6b08104 Example: addition of Carbon–Fluorine Bonds to a Mg(I)–Mg(I) bond: An Equivalent of Grignard Formation in Solution
References 10.1038/s41586-018-0337-2 Machine learning for molecular and materials science
References 10.1039/c7np00064b Article: The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research
References 10.1186/s13321-017-0190-6 A metadata-driven approach to data repository design
References 10.14469/hpc/1267 NMR data for Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D
References 10.14469/hpc/1615 Mpublish. An ACS conference presentation by Santi Dominguez.
References 10.14469/hpc/1726 NMR data for addition of Carbon–Fluorine Bonds to a Mg(I)–Mg(I) bond: An Equivalent of Grignard Formation in Solution
References 10.14469/hpc/1763 Documentation Toolkit – Project Mpublish
References 10.14469/hpc/1844 A presentation at the Open Data Circus 2016, Imperial College London.
References 10.14469/hpc/2152 Documentation: The Web-based Mpublish procedure for NMR Spectra
References 10.14469/hpc/272 NMR data for polymerizations Using Lactone, Epoxide, and CO2
References 10.5281/zenodo.1245567 Report: FAIR in practice - Jisc report on the Findable Accessible Interoperable and Reuseable Data Principles

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