Geodesic
Data Mining algorithms in search of effective conditions for conducting chemical reactions
Vestnik Tverskogo gosudarstvennogo universiteta. Seriâ Prikladnaâ matematika, no. 4 (2021), pp. 29-42 Cet article a éte moissonné depuis la source Math-Net.Ru

Voir la notice de l'article

At present, a significant amount of experimental data has been accumulated, recording the process of the occurrence of chemical reactions. Analysis of these data by a set of Data Mining algorithms provides important practical information for finding effective conditions for carrying out reactions, at which the maximum amount of the target product is obtained at minimal cost. In this paper, using the example of working with a database containing data on the course of the carbonylation reaction of various olefins, it is shown how the software package developed by us allows us to extract useful knowledge that contributes to an increase in the efficiency of chemical reactions.
Keywords: Data Mining, decision trees, regression trees, chemical reactions.
Mots-clés : association rules 
@article{VTPMK_2021_4_a2,
     author = {V. A. Billig and N. V. Zvyagintsev},
     title = {Data {Mining} algorithms in search of effective conditions for conducting chemical reactions},
     journal = {Vestnik Tverskogo gosudarstvennogo universiteta. Seri\^a Prikladna\^a matematika},
     pages = {29--42},
     year = {2021},
     number = {4},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VTPMK_2021_4_a2/}
}
TY  - JOUR
AU  - V. A. Billig
AU  - N. V. Zvyagintsev
TI  - Data Mining algorithms in search of effective conditions for conducting chemical reactions
JO  - Vestnik Tverskogo gosudarstvennogo universiteta. Seriâ Prikladnaâ matematika
PY  - 2021
SP  - 29
EP  - 42
IS  - 4
UR  - http://geodesic.mathdoc.fr/item/VTPMK_2021_4_a2/
LA  - ru
ID  - VTPMK_2021_4_a2
ER  - 
%0 Journal Article
%A V. A. Billig
%A N. V. Zvyagintsev
%T Data Mining algorithms in search of effective conditions for conducting chemical reactions
%J Vestnik Tverskogo gosudarstvennogo universiteta. Seriâ Prikladnaâ matematika
%D 2021
%P 29-42
%N 4
%U http://geodesic.mathdoc.fr/item/VTPMK_2021_4_a2/
%G ru
%F VTPMK_2021_4_a2
V. A. Billig; N. V. Zvyagintsev. Data Mining algorithms in search of effective conditions for conducting chemical reactions. Vestnik Tverskogo gosudarstvennogo universiteta. Seriâ Prikladnaâ matematika, no. 4 (2021), pp. 29-42. http://geodesic.mathdoc.fr/item/VTPMK_2021_4_a2/

[1] Zvyagintsev N. V., Eliseev O. L., Kondratev L. T., Lapidus A. L., “Effect of the ligand nature on the regioselectivity of the styrene carbonylation in the presence of palladium(II) complexes”, Doklady Chemistry, 434:2 (2010), 189–195 (in Russian)

[2] Billig V. A., Zvyagintsev N. V., “Information system for processing and storing information on chemical reaction kinetics”, Software and Systems, 31:4 (2018), 808–813 (in Russian) | DOI

[3] Jang E. J., Lee K. H., Lee J. S., Kim Y., “Regioselective synthesis of ibuprofen via the palladium complex catalyzed hydrocarboxylation of 1-(4-isobutylphenyl) ethanol”, Journal of Molecular Catalysis A-chemical, 138 (1999), 25–36 | DOI

[4] Ionescu A., Laurenczy G., Wendt O. F., “Regioselectivity in aqueous palladium catalysed hydroxycarbonylation of styrene: a catalytic and mechanistic study”, Dalton Transactions, 2006, no. 32, 3934–3940 | DOI | MR

[5] Kruis D., Ruiz N., Janssen M. D., Boersma J., Claver C., Koten G., “Highly selective hydrocarboxylation of styrene with oxalic acid or water using palladium ortho-amino arenethiolates with intramolecular coordinating nitrogen Lewis bases”, Inorganic Chemistry Communications, 1:8 (1998), 295–298 | DOI

[6] Bianchini C., Lee H. M., Mantovani G., Meli A., Oberhauser W., “Bis-alkoxycarbonylation of styrene by pyridinimine palladium catalysts”, New Journal of Chemistry, 2002, no. 4, 387–397 | DOI

[7] Rio I., Ruiz N., Claver C., Veen L., Leeuwen P., “Hydroxycarbonylation of styrene with palladium catalysts: The influence of the mono- and bidentate phosphorus ligand”, Journal of Molecular Catalysis A: Chemical, 161:1-2 (2000), 39–48 | DOI

[8] Jayasree S., Seayad A., Chaudhari R. V., “Highly active supported palladium catalyst for the regioselective synthesis of 2-arylpropionic acids by carbonylation”, Chemical Communications, 1999, no. 12, 1067–1068 | DOI

[9] Billig V. A., “Effective algorithm for constructing associative rules”, Software and Systems, 30:2 (2017), 196–206 | DOI

[10] Li Y., Studies in hydrocarboxylation of styrene and derivatives using palladium complex catalysts, PhD Thesis, 2010