Bloodworth Sally, Willoughby Cerys, Coles Simon J
School of Chemistry and Chemical Engineering, University of Southampton, Highfield, Southampton SO17 1BJ, UK.
Beilstein J Org Chem. 2025 May 2;21:864-876. doi: 10.3762/bjoc.21.70. eCollection 2025.
The discoverability and reusability of data is critical for machine learning to drive new discovery in the chemical sciences, and the 'FAIR Guiding Principles for scientific data management and stewardship' provide a measurable set of guidelines that can be used to ensure the accessibility of reusable data. We investigate the data practice of researchers publishing in specialist organic chemistry journals, by analyzing the outputs of 240 randomly selected research papers from 12 top-ranked journals published in early 2023. We investigate compliance with recommended (but not compulsory) data policies, assess the accessibility and reusability of data, and if the existence of specific recommendations for publishing NMR data by some journals supports author compliance. We find that, although authors meet mandated requirements, there is very limited compliance with data sharing policies that are only recommended by journals. Overall, there is little evidence to suggest that authors' publishing practice meets FAIR data guidance. We suggest first steps that researchers can take to move towards a positive culture of data sharing in organic chemistry. Routine actions that we encourage as standard practice include deposition of raw and metadata to open repositories, and inclusion of machine-readable structure identifiers for all reported compounds.
数据的可发现性和可重用性对于机器学习推动化学科学中的新发现至关重要，“科学数据管理和 stewardship 的 FAIR 指导原则”提供了一套可衡量的指导方针，可用于确保可重用数据的可访问性。我们通过分析 2023 年初出版的 12 种顶级期刊中随机选择的 240 篇研究论文的产出，调查在专业有机化学期刊上发表论文的研究人员的数据实践。我们调查对推荐（但非强制）数据政策的遵守情况，评估数据的可访问性和可重用性，以及某些期刊发布 NMR 数据的特定建议的存在是否支持作者遵守规定。我们发现，尽管作者满足了强制性要求，但对期刊仅推荐的数据共享政策的遵守非常有限。总体而言，几乎没有证据表明作者的出版实践符合 FAIR 数据指导。我们建议研究人员可以采取的迈向有机化学数据共享积极文化的第一步。我们鼓励作为标准做法的常规行动包括将原始数据和元数据存入开放存储库，以及为所有报告的化合物包含机器可读的结构标识符。
