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With 14,250 entries encompassing 13,730 distinct molecules from 3,648 references, this database offers a comprehensive repository of organic and inorganic compounds. Emphasizing single-phosphorus atom compounds, the database facilitates data mining and machine learning endeavors, particularly in signal prediction and Computer-Assisted Structure Elucidation (CASE) systems. Additionally, the article compares different models for <jats:sup>31<\/jats:sup>P NMR shift prediction, showcasing the database\u2019s potential utility. Hierarchically Ordered Spherical Environment (HOSE) code-based models and Graph Neural Networks (GNNs) perform exceptionally well with a mean squared error of 11.9 and 11.4 ppm respectively, achieving accuracy comparable to quantum chemical calculations.<\/jats:p>","DOI":"10.1186\/s13321-023-00792-y","type":"journal-article","created":{"date-parts":[[2023,12,18]],"date-time":"2023-12-18T15:02:13Z","timestamp":1702911733000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Ilm-NMR-P31: an open-access 31P nuclear magnetic resonance database and data-driven prediction of 31P NMR shifts"],"prefix":"10.1186","volume":"15","author":[{"given":"Jasmin","family":"Hack","sequence":"first","affiliation":[]},{"given":"Moritz","family":"Jordan","sequence":"additional","affiliation":[]},{"given":"Alina","family":"Schmitt","sequence":"additional","affiliation":[]},{"given":"Melissa","family":"Raru","sequence":"additional","affiliation":[]},{"given":"Hannes S\u00f6nke","family":"Zorn","sequence":"additional","affiliation":[]},{"given":"Alex","family":"Seyfarth","sequence":"additional","affiliation":[]},{"given":"Isabel","family":"Eulenberger","sequence":"additional","affiliation":[]},{"given":"Robert","family":"Geitner","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2023,12,18]]},"reference":[{"key":"792_CR1","doi-asserted-by":"publisher","first-page":"643","DOI":"10.1038\/nprot.2014.042","volume":"9","author":"PH Willoughby","year":"2014","unstructured":"Willoughby PH, Jansma MJ, Hoye TR (2014) A guide to small-molecule structure assignment through computation of (\u00b9H and \u00b9\u00b3C) NMR chemical shifts. 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