Workflows allowing creation of journal article Supporting Information and FAIR-enabled publication of Spectroscopic data.
DOI: 10.14469/hpc/4751 Metadata
Created: 2018-10-26 17:14
Last modified: 2024-11-03 14:37
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Charles ROMAIN Co-author: Agustin Barba Co-author: David Martinsen Co-author: Felipe Seoane Co-author: Juan Carlos Cobas Gómez Co-author: Santiago Dominguez
Description
There is an increasing focus on the part of academic institutions, funding agencies, and publishers, if not researchers themselves, on preservation and sharing of research data. Motivations for sharing include research integrity, replicability, and reuse. One of the barriers to publishing data is the extra work involved in preparing data for publication once a journal article and its supporting information have been completed. In this work, a method is described to generate both human and machine-readable supporting information directly from the primary instrumental data files and to generate the metadata to ensure it is published in accordance with FAIR (Findable, Accessible, Interoperable and Reusable) guidelines. Using this approach, both the human readable supporting information and the primary (raw) data can be submitted simultaneously with little extra effort. While traditionally the data package would be sent to a journal publisher for publication alongside the article, the data package could also be published independently in an institutional FAIR data repository. Workflows are described that store the data packages and generate metadata appropriate for such repository. The methods, both to generate and to publish the data packages have been implemented for NMR data, but the concept is extensible to other types of spectroscopic data as well.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Methyl-2-bromo-4-nitrobenzoate.cdxml | 4KB | chemical/x-cdxml | Chemdraw connection table |
| 1H.mnova | 365KB | chemical/x-mnova | MestreNova dataset |
| 1H.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 1H.mnova |
| 1H.zip | 609KB | application/zip | Bruker dataset |
| 1H.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for 1H.zip |
| HSQC.zip | 2MB | application/zip | Bruker dataset |
| HSQC.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for HSQC.zip |
| HSQC.mnova | 5MB | chemical/x-mnova | MestreNova dataset |
| HSQC.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for HSQC.mnova |
| 1H.jdx | 705KB | chemical/x-jcamp-dx | JCAMP-DX format |
| HSQC.jdx | 5MB | chemical/x-jcamp-dx | JCAMP-DX format |
| mpublish-report.odt | 162KB | application/vnd.oasis.opendocument.text | OpenDocument Text (.odt) format |
| mnpub-spec.pdf | 42KB | application/pdf | Mpublish specification. V 1.0 |
| mkmnpub.sh | 2KB | text/x-sh | Bash shell script for creating an mnpub file |
| mnpub-spec.pdf | 43KB | application/pdf | Mpublish specification. V 1.1 (minor corrections) |
| mnpub-spec.pdf | 45KB | application/pdf | Mpublish specification. V 1.2 (minor corrections) |
| HSQC.pdf | 81KB | application/pdf | PDF format |
| 1H.pdf | 13KB | application/pdf | PDF Format |
| hmqc.jdf | 1MB | chemical/x-jeol-jdf | Jeol Dataset |
| hmqc.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for hmqc.jdf |
| proton.jdf | 288KB | chemical/x-jeol-jdf | Jeol Dataset |
| proton.mnpub | 0 | chemical/x-mnpub | Mestrenova signature file for proton.jdf |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/4981 | 2.3.3 Discovery and Findability |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1002/mrc.4806 | Published article: Enhancing signal‐to‐noise ratio and resolution in low‐field NMR relaxation measurements using post‐acquisition digital filters |
| References | 10.1006/jmre.1997.1214 | Published article: The Continuous Wavelet Transform, an Analysis Tool for NMR Spectroscopy |
| References | 10.1006/jmre.2000.2071 | Published Article: NMRLAB—Advanced NMR Data Processing in Matlab |
| References | 10.1016/j.jmr.2017.06.013 | Published article: LocMAP: A New Localization Method for the Parametric Processing of High Resolution NMR Data |
| References | 10.1021/acsomega.8b03005 | Published Article: Workflows allowing creation of journal article Supporting Information and FAIR-enabled publication of Spectroscopic data |
| References | 10.1021/acs.orglett.7b00642 | Published article: Total Synthesis of (+)-Lophirone H and Its Pentamethyl Ether Utilizing an Oxonium–Prins Cyclization |
| References | 10.1186/s13321-017-0190-6 | Published Article: A metadata-driven approach to data repository design |
| References | 10.14469/hpc/1053 | Demonstration of Professional Preview of FAIR (Findable, Accessable, Inter-operable and Re-usable) NMR Data files using Mnova and Mpublish |
| References | 10.14469/hpc/1487 | GitHub source code for Repository |
| References | 10.14469/hpc/4041 | Viewing and re-using Computational, Spectroscopic and Crystallographic FAIR Data |
| References | 10.17616/R3K64N | re3Data Record |
| References | 10.25504/FAIRsharing.LEtKjT | FAIRsharing.org Record |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C8H6BrNO4/c1-14-8(11)6-3-2-5(10(12)13)4-7(6)9/h2-4H,1H3 |
| inchikey | XYMZAFDNPJLOTP-UHFFFAOYSA-N |
| NMR_Expt | 1D |
| NMR_Nucleus | 1H |
| NMR_Solvent | CDCl3 |
| NMR_temperature | 298 |