{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["11(38)"],"submitter":["Takahashi K"],"pubmed_abstract":["Data science is introduced to identify the reactant, product, and reaction path in the chemical reaction network. Cobalt catalyzed hydroformylation is investigated where the reaction network is built <i>via</i> first principles calculations. The closeness centrality and high frequency node are found to be the reactant cobalt tetracarbonyl hydride. In addition, betweenness centrality uncovers three reaction paths which have the products of aldehyde, CH<sub>2</sub>O, and CO<sub>2</sub>, respectively. The energy profile determines that the reaction path leading to aldehyde is energetically favored; thus, the reaction path for cobalt catalyzed hydroformylation is identified without kinetics. Hence, the proposed approach can act as a first step towards understanding the complex chemical reactio"],"journal":["RSC advances"],"pagination":["23235-23240"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9036754"],"repository":["biostudies-literature"],"pubmed_title":["Mining hydroformylation in complex reaction network <i>via</i> graph theory."],"pmcid":["PMC9036754"],"pubmed_authors":["Satoshi M","Takahashi K"],"additional_accession":[]},"is_claimable":false,"name":"Mining hydroformylation in complex reaction network <i>via</i> graph theory.","description":"Data science is introduced to identify the reactant, product, and reaction path in the chemical reaction network. Cobalt catalyzed hydroformylation is investigated where the reaction network is built <i>via</i> first principles calculations. The closeness centrality and high frequency node are found to be the reactant cobalt tetracarbonyl hydride. In addition, betweenness centrality uncovers three reaction paths which have the products of aldehyde, CH<sub>2</sub>O, and CO<sub>2</sub>, respectively. The energy profile determines that the reaction path leading to aldehyde is energetically favored; thus, the reaction path for cobalt catalyzed hydroformylation is identified without kinetics. Hence, the proposed approach can act as a first step towards understanding the complex chemical reactio","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Jul","modification":"2025-04-22T18:25:24.113Z","creation":"2025-02-19T02:03:00.47Z"},"accession":"S-EPMC9036754","cross_references":{"pubmed":["35479801"],"doi":["10.1039/d1ra03395f"]}}