2026-10-15T08:40:51Z https://api.figshare.com/v2/oai

oai:figshare.com:article/31073554 2026-10-14T14:54:55Z category_25258 item_type_3 month_year_10_2026

AILSA reference database: 13C NMR shifts and HOSE statistics for natural-product dereplication and shift prediction (COCONUT + NMRShiftDB) Christoph Steinbeck (715640) Computational chemistry Cheminformatics Natural products dereplication <p dir="ltr">Pre-built SQLite reference database for AILSA (AI + LSD + Agents), an AI-agent system for computer-assisted structure elucidation (CASE) of organic natural products from NMR spectra.</p><p dir="ltr">AILSA is built on the LSD structure generator by Jean-Marc Nuzillard (Université de Reims Champagne-Ardenne).</p><p dir="ltr">Contents: 928,443 compounds (COCONUT: 895,099 natural products with predicted 13C shifts;</p><p dir="ltr">NMRShiftDB: 33,344 compounds with experimental 13C shifts), 111,493 unique molecular formulas, 7.9 million HOSE-code statistics. One file serves both dereplication and 13C prediction.</p><p dir="ltr">Data source: the 13C shifts of the 895,099 COCONUT natural products are predicted, not measured, the 33,344 NMRShiftDB compounds carry experimental 13C shifts.</p><p dir="ltr">COCONUT 13C shifts: from J.-M. Nuzillard, Zenodo, doi:10.5281/zenodo.6561449, CC BY 4.0</p><p dir="ltr">(https://doi.org/10.5281/zenodo.6561449).</p><p><br></p><p dir="ltr">Usage: install AILSA (https://github.com/steinbeck/ailsa), run "ailsa database download" - it fetches this file and installs it as data/reference/ailsa-derep.db - and check it with "ailsa database info". Source code and documentation: https://github.com/steinbeck/ailsa.</p> 2026-01-15T14:24:08Z Dataset Dataset 10.6084/m9.figshare.31073554.v3 https://figshare.com/articles/dataset/COCONUT_rereplication_database_for_use_in_lucy-ng/31073554 CC BY 4.0