Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid-Containing Systems

Bibliographic Details
Main Author: Carrera, Gonçalo V. S. M.
Publication Date: 2019
Other Authors: Nunes da Ponte, Manuel, Rebelo, Luís P. N.
Format: Article
Language: eng
Source: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Download full: http://hdl.handle.net/10362/96645
Summary: UID/QUI/50006/2019.
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spelling Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid-Containing Systemschemoinformaticsionic liquidsMOLMAPRandom ForestviscosityAtomic and Molecular Physics, and OpticsPhysical and Theoretical ChemistryUID/QUI/50006/2019.Modelling, predicting, and understanding the factors influencing the viscosities of ionic liquids and related mixtures are sequentially checked in this work. The molecular maps of atom-level properties (MOLMAP codification system) is adapted for a straightforward inclusion of ionic liquids and mixtures containing ionic liquids. Random Forest models have been tested in this context and an optimal model was selected. The interpretability of the selected Random Forest model is highlighted with selected structural features that might contribute to identify low viscosities. The constructed model is able to recognize the influence of different structural variables, temperature, and pressure for a correct classification of the different systems. The codification and interpretation systems are highlighted in this work.LAQV@REQUIMTEDQ - Departamento de QuímicaRUNCarrera, Gonçalo V. S. M.Nunes da Ponte, ManuelRebelo, Luís P. N.2022-02-08T01:30:26Z2019-11-052019-11-05T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article7application/pdfhttp://hdl.handle.net/10362/96645eng1439-4235PURE: 15482823https://doi.org/10.1002/cphc.201900593info:eu-repo/semantics/openAccessreponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2024-05-22T17:45:05Zoai:run.unl.pt:10362/96645Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-28T17:16:24.619777Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
dc.title.none.fl_str_mv Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid-Containing Systems
title Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid-Containing Systems
spellingShingle Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid-Containing Systems
Carrera, Gonçalo V. S. M.
chemoinformatics
ionic liquids
MOLMAP
Random Forest
viscosity
Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry
title_short Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid-Containing Systems
title_full Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid-Containing Systems
title_fullStr Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid-Containing Systems
title_full_unstemmed Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid-Containing Systems
title_sort Chemoinformatic Approaches To Predict the Viscosities of Ionic Liquids and Ionic Liquid-Containing Systems
author Carrera, Gonçalo V. S. M.
author_facet Carrera, Gonçalo V. S. M.
Nunes da Ponte, Manuel
Rebelo, Luís P. N.
author_role author
author2 Nunes da Ponte, Manuel
Rebelo, Luís P. N.
author2_role author
author
dc.contributor.none.fl_str_mv LAQV@REQUIMTE
DQ - Departamento de Química
RUN
dc.contributor.author.fl_str_mv Carrera, Gonçalo V. S. M.
Nunes da Ponte, Manuel
Rebelo, Luís P. N.
dc.subject.por.fl_str_mv chemoinformatics
ionic liquids
MOLMAP
Random Forest
viscosity
Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry
topic chemoinformatics
ionic liquids
MOLMAP
Random Forest
viscosity
Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry
description UID/QUI/50006/2019.
publishDate 2019
dc.date.none.fl_str_mv 2019-11-05
2019-11-05T00:00:00Z
2022-02-08T01:30:26Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10362/96645
url http://hdl.handle.net/10362/96645
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1439-4235
PURE: 15482823
https://doi.org/10.1002/cphc.201900593
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 7
application/pdf
dc.source.none.fl_str_mv reponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron:RCAAP
instname_str FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron_str RCAAP
institution RCAAP
reponame_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
collection Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
repository.name.fl_str_mv Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
repository.mail.fl_str_mv info@rcaap.pt
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