000168493 001__ 168493
000168493 005__ 20260209162330.0
000168493 0247_ $$2doi$$a10.1021/acscatal.5c06483
000168493 0248_ $$2sideral$$a147963
000168493 037__ $$aART-2026-147963
000168493 041__ $$aeng
000168493 100__ $$aPoater, Albert
000168493 245__ $$aCatalySeed: A Reaction Database for Ruthenium-Catalyzed Ethenolysis of Seed Oils with Applications in Machine Learning
000168493 260__ $$c2026
000168493 5060_ $$aAccess copy available to the general public$$fUnrestricted
000168493 5203_ $$aEthenolysis of unsaturated seed oils is an atom-efficient metathesis reaction that enables α-olefin production and fine chemical synthesis. By upcycling complex biobased molecules into value-added products, it supports circular chemical processes. In this study, we present a curated data set to support machine learning (ML) analysis of catalytic performance in the ethenolysis of seed oils. Through a detailed classification of 768 entries and 217 catalysts, along with the integration of the ROBERT ML framework, with the CatalySeed database we identify key electronic descriptors that correlate with experimental outcomes. Binary classification models for TON (threshold ≥ 0.75 × 106) and % selectivity (≥90%) achieved strong performance, suggesting that higher Ru partial charge tends to correlate with higher TON, while lower metal d-orbital character is generally associated with higher selectivity. These findings illustrate how this database, available through an open-access web server, enables ML to uncover predictive trends, supporting catalyst design strategies beyond conventional computational approaches for the transformation of renewable feedstocks.
000168493 536__ $$9info:eu-repo/grantAgreement/ES/AEI/AEI PID2024-155989NB-I00$$9info:eu-repo/grantAgreement/ES/DGA/E07-23R$$9nfo:eu-repo/grantAgreement/ES/MCIN/AEI/10.13039/501100011033$$9info:eu-repo/grantAgreement/ES/MICINN/PID2022-140159NA-I00
000168493 540__ $$9info:eu-repo/semantics/openAccess$$aby$$uhttps://creativecommons.org/licenses/by/4.0/deed.es
000168493 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000168493 700__ $$aGarcía-Abellán, Susana P.
000168493 700__ $$0(orcid)0000-0002-0769-7168$$aAlegre-Requena, Juan V.
000168493 700__ $$aTrzaskowski, Bartosz
000168493 700__ $$aMartínez, J. Pablo
000168493 773__ $$g16, 3 (2026), 2160-2170$$pACS catal.$$tACS CATALYSIS$$x2155-5435
000168493 8564_ $$s4176872$$uhttps://zaguan.unizar.es/record/168493/files/texto_completo.pdf$$yVersión publicada
000168493 8564_ $$s3301995$$uhttps://zaguan.unizar.es/record/168493/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000168493 909CO $$ooai:zaguan.unizar.es:168493$$particulos$$pdriver
000168493 951__ $$a2026-02-09-14:42:06
000168493 980__ $$aARTICLE