“The ACS is eager to assist. ACS has now developed 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 for submission. This tool can be found at ACS Research Data Center, 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 and Organic Letters 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 is 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….”