[Rdap] Submit your NMR spectral data in The Journal of Organic Chemistry and Organic Letters

Thu Feb 13 13:50:54 EST 2020

Thanks for the great analysis Sebastian! ACS also copies their supplemental information to Figshare. In theory this could improve the FAIRness of the data. However the current implementation (https://figshare.com/articles/Regioselective_C_H_Sulfonylation_of_2_i_H_i_Indazoles_by_Electrosynthesis/11845209) is broken. Figshare assigns an identifier (https://doi.org/10.1021/acs.joc.9b03330.s001), but it’s not an actual DOI. So it’s anti-FAIR?

Chemistry doesn’t have as many well-developed disciplinary repositories, as ACS acknowledges in their new authors guide (https://pubs.acs.org/doi/full/10.1021/acsguide.30104). It’s not surprising publishers want to get into this space, but we should point out when they don’t meet community standards.

Thanks for sharing the announcement,

Tom Morrell | Research Data Specialist | Caltech Library<https://library.caltech.edu>
Mail Code 2-32, Pasadena CA 91125 | 626-395-3827 | data.caltech.edu<https://data.caltech.edu>

On Feb 13, 2020, at 10:24 AM, Sebastian Karcher <skarcher at maxwell.syr.edu<mailto:skarcher at maxwell.syr.edu>> wrote:

Thanks Sherry,

Really important point that FAIR is really a pretty limited concept focusing on best technical practices for making data available. (There’s an interesting blogpost by Dan Katz with the great title “FAIR is not fair enough” about this: https://danielskatzblog.wordpress.com/2017/06/22/fair-is-not-fair-enough/ comment by one of the original FAIR article’s authors at the bottom)

From the looks of it, supplementary data on ACS are not paywalled, either, so that wouldn’t be a major concern here, see e.g. https://pubs.acs.org/doi/10.1021/acs.joc.9b02747?goto=supporting-info

But interestingly, while this is free of charge to access, at least the current display of supplementary files fails most FAIR principles and it’s rather odd/sad that they’d say FAIR 15 times in their announcement. Let’s run through this, for the sake of #LoveData20:
Findable

F1. (Meta)data are assigned a globally unique and persistent identifier – NOPE (the DOI is for the article)
F2. Data are described with rich metadata (defined by R1 below) – They claim their tool does this, so let’s give this a YES
F3. Metadata clearly and explicitly include the identifier of the data they describe - NOPE
F4. (Meta)data are registered or indexed in a searchable resource – NOT SEEING WHERE THAT’d BE

Accessible
Once the user finds the required data, she/he needs to know how can they be accessed, possibly including authentication and authorisation.

A1. (Meta)data are retrievable by their identifier using a standardised communications protocol - NOPE
A1.1 The protocol is open, free, and universally implementable - NOPE
A1.2 The protocol allows for an authentication and authorisation procedure, where necessary - NA
A2. Metadata are accessible, even when the data are no longer available – PROBABLY NOT

Interoperable
The data usually need to be integrated with other data. In addition, the data need to interoperate with applications or workflows for analysis, storage, and processing.

I1. (Meta)data use a formal, accessible, shared, and broadly applicable language for knowledge representation. – Let’s give this a generous YES
I2. (Meta)data use vocabularies that follow FAIR principles – Again, YES, being generous here.
I3. (Meta)data include qualified references to other (meta)data – PROBABLY NO; how would they do this with just a file upload?

Reusable
The ultimate goal of FAIR is to optimise the reuse of data. To achieve this, metadata and data should be well-described so that they can be replicated and/or combined in different settings.
R1. Meta(data) are richly described with a plurality of accurate and relevant attributes  - Generous YES again
R1.1. (Meta)data are released with a clear and accessible data usage license – NO; the “license” is some copyright mumbo-jumbo
R1.2. (Meta)data are associated with detailed provenance – POSSIBLY – the tool could potentially do this
R1.3. (Meta)data meet domain-relevant community standards -- YES

For those counting, that’s 8 NOs, one NA, 1 POSSIBLY and 5 YES

I think it’s fair to say, that’s not a great score…

That said – the tool ACS advertises is free and sounds like you could take your data wherever you want, so you could use it to produce metadata and then put this, say, on Zenodo or a more suitable domain repository should it exist.

Happy LDW everyone!
Sebastian

From: rdap-bounces at kunverj.com<mailto:rdap-bounces at kunverj.com> <rdap-bounces at kunverj.com<mailto:rdap-bounces at kunverj.com>> On Behalf Of Lake, Sherry Heitchew (sah)
Sent: Thursday, February 13, 2020 12:57 PM
To: Research Data Access and Preservation <rdap at kunverj.com<mailto:rdap at kunverj.com>>
Cc: rdap at mail.kunverj.com<mailto:rdap at mail.kunverj.com>
Subject: Re: [Rdap] FW: Submit your NMR spectral data in The Journal of Organic Chemistry and Organic Letters

Hi Daureen,

FAIR data can be “closed”. Data doesn’t have to be open to be FAIR.
"As open as possible, as closed as necessary" - Coined by the European Commission Horizon 2020: http://ec.europa.eu/research/participants/data/ref/h2020/grants_manual/hi/oa_pilot/h2020-hi-oa-data-mgt_en.pdf

Key is that the information on how to access the data needs to be available.

I am not giving ACS any excuses. I am sure the FAIR principles expect all data to be open with “reasonable” excuses for it not.

Yes, not sure ACS behind paywall is “necessary”. Maybe the links to supplemental data will be open?

--
Sherry

On 2/13/20, 12:32 PM, "rdap-bounces at kunverj.com<mailto:rdap-bounces at kunverj.com> on behalf of Daureen Nesdill" <rdap-bounces at kunverj.com<mailto:rdap-bounces at kunverj.com> on behalf of daureen.nesdill at utah.edu<mailto:daureen.nesdill at utah.edu>> wrote:

Hi all,
The way I read this- the tool will zip the NMRs, etc into a zipped file and the researcher will submit it to ACS so it will be available along with the published article.
If I’m reading this correctly this is NOT what we want and is not be what the funding agencies (and the worldwide research) are requiring. Data behind a paywall is not shared or FAIR data.

I haven’t done an exhaustive search, but I’m assuming by now there are subject-specific open repositories for NMR, etc chemical data where the data are being curated and researchers can actually reuse the data. There may even be a science gateway (sciencegateways.org<http://sciencegateways.org>) for organic chemists.

When it comes to data, ACS is out of step with the rest of the world.

Daureen

Daureen Nesdill, MS, MLIS
Research Data Management Librarian
The Faculty Center @ the Marriott Library
University of Utah
801-585-5975
Daureen.nesdill at utah.edu<mailto:Daureen.nesdill at utah.edu>
https://orcid.org/0000-0003-0126-5038

From: ACS Publications [mailto:updates at acspubs.org]
Sent: Thursday, February 13, 2020 9:36 AM
To: Daureen Nesdill <daureen.nesdill at utah.edu<mailto:daureen.nesdill at utah.edu>>
Subject: Submit your NMR spectral data in The Journal of Organic Chemistry and Organic Letters

For researchers in organic chemistry, ACS has developed a new tool for the sharing of primary research data, the ACS Research Data Center.
If you have trouble viewing this email, read the online version<http://app.acspubs.org/e/es.aspx?s=1913652004&e=852348&elqTrackId=9cba229d6f0140cd8100263095df3a3d&elq=17cec28430cb4382b6a04d709a8e506e&elqaid=11730&elqat=1>.

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Introducing the ACS Research Data Center

For researchers in organic chemistry, ACS has developed a new tool for the sharing of primary research data. The ACS Research Data Center<http://app.acspubs.org/e/er?s=1913652004&lid=23201&elqTrackId=68F01DA852463D8A84780EA569513D26&elq=17cec28430cb4382b6a04d709a8e506e&elqaid=11730&elqat=1> is a data packaging tool to assist authors in zipping their FID files, acquisition data, and processing parameters along with other appropriate FAIR metadata such as a SMILES or InChI<http://app.acspubs.org/e/er?s=1913652004&lid=23200&elqTrackId=F54FD3E47FAD1C9362BE5F53124DA10F&elq=17cec28430cb4382b6a04d709a8e506e&elqaid=11730&elqat=1> for submission. This tool is free for any researcher to use and includes instructions for authors on how to upload their data. In addition, author guidelines at The Journal of Organic Chemistry<http://app.acspubs.org/e/er?s=1913652004&lid=23199&elqTrackId=EBE5332F04BDE5C0629127B79BBBADAB&elq=17cec28430cb4382b6a04d709a8e506e&elqaid=11730&elqat=1> and Organic Letters<http://app.acspubs.org/e/er?s=1913652004&lid=23198&elqTrackId=558C1E8B453A8502C11633A33749D9CC&elq=17cec28430cb4382b6a04d709a8e506e&elqaid=11730&elqat=1> offer details on how to zip and submit your data (see Primary NMR Data Files under the Supporting Information heading). All zipped files of data should be uploaded as ‘Supporting Information for Publication’. Along with the zipped files of NMR data, original Elemental Analysis, HRMS or IR reports are also encouraged and can be included as “Supporting Information for Publication’.

Including data alongside a publication has many benefits for authors, editors, reviewers, and readers. For authors, it will help in compliance with data-management plans and any funder requirements that data be made publicly available. The data will be citable and can be included in grant applications or updates to funders. Readily available data can provide a needed service to the community, much like reviewing, and will improve archiving for the long-term benefit of the scientific community. As an incentive, participating ACS publications identified with FAIR data will include a note in the PDF and HTML that FAIR data is available.

For editors and reviewers, it’s valuable to have consistent quality of NMR and other data during the review process. While incidents of unethical behavior are rare, uploading original data can increase safeguarding against fraudulent or manipulated data. Providing data alongside a submission reduces requests from the editorial office for original FID data, for example, when the images uploaded in the SI are of inadequate resolution or appear to be manipulated.

For readers, access to primary data files allows for easy and direct comparison to published results. This is helpful when reproducing published work, specifically, to have the ability to evaluate compound purity, as well as zoom, integrate, and interact with the spectra.

Please submit your NMR spectral data along with your next manuscript submission to The Journal of Organic Chemistry or Organic Letters and learn more about the ACS Research Data Center by reading the recenteditorial in JOC and OL<http://app.acspubs.org/e/er?s=1913652004&lid=23300&elqTrackId=714A7B26546ADF417A8937B05C348689&elq=17cec28430cb4382b6a04d709a8e506e&elqaid=11730&elqat=1> or viewing the FAQs<http://app.acspubs.org/e/er?s=1913652004&lid=23299&elqTrackId=F140B82FA85DD40D29F209722E925D88&elq=17cec28430cb4382b6a04d709a8e506e&elqaid=11730&elqat=1>.
Visit the ACS Research Data Center<http://app.acspubs.org/e/er?s=1913652004&lid=23301&elqTrackId=09C089086C3FF4730A734923EFA4F108&elq=17cec28430cb4382b6a04d709a8e506e&elqaid=11730&elqat=1>

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