QSPR modeling of the enthalpy of formation based on Partial Order Ranking
- Autores
- Castro, Eduardo Alberto; Fernández, Francisco Marcelo; Duchowicz, Pablo Román
- Año de publicación
- 2005
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- A new predictive method based on Partial Order Ranking is introduced in the realm of the QSPR–QSAR Theory using a single descriptor as variable and which is simple enough to perform calculations by hand. Comparisons are made with a model relying on the Least Squares Method subjected to the modeling of the Enthalpy of Formation from Elements exhibed by a set of 51 hydrocarbon molecules by means of a flexible type descriptor. The results achieved with the proposed method are quite satisfactory and its future aplicability seems to be very promising.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas - Materia
-
Ciencias Exactas
Química
QSPR–QSAR theory
least squares method
partial order ranking
flexible descriptor
enthalpy of formation from elements - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/130947
Ver los metadatos del registro completo
| id |
SEDICI_c376fa89ff57f957997b3c1adb5b9863 |
|---|---|
| oai_identifier_str |
oai:sedici.unlp.edu.ar:10915/130947 |
| network_acronym_str |
SEDICI |
| repository_id_str |
1329 |
| network_name_str |
SEDICI (UNLP) |
| spelling |
QSPR modeling of the enthalpy of formation based on Partial Order RankingCastro, Eduardo AlbertoFernández, Francisco MarceloDuchowicz, Pablo RománCiencias ExactasQuímicaQSPR–QSAR theoryleast squares methodpartial order rankingflexible descriptorenthalpy of formation from elementsA new predictive method based on Partial Order Ranking is introduced in the realm of the QSPR–QSAR Theory using a single descriptor as variable and which is simple enough to perform calculations by hand. Comparisons are made with a model relying on the Least Squares Method subjected to the modeling of the Enthalpy of Formation from Elements exhibed by a set of 51 hydrocarbon molecules by means of a flexible type descriptor. The results achieved with the proposed method are quite satisfactory and its future aplicability seems to be very promising.Facultad de Ciencias ExactasInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2005-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf433-441http://sedici.unlp.edu.ar/handle/10915/130947enginfo:eu-repo/semantics/altIdentifier/issn/0259-9791info:eu-repo/semantics/altIdentifier/issn/1572-8897info:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-004-1110-3info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-03T11:03:48Zoai:sedici.unlp.edu.ar:10915/130947Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-03 11:03:48.545SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
QSPR modeling of the enthalpy of formation based on Partial Order Ranking |
| title |
QSPR modeling of the enthalpy of formation based on Partial Order Ranking |
| spellingShingle |
QSPR modeling of the enthalpy of formation based on Partial Order Ranking Castro, Eduardo Alberto Ciencias Exactas Química QSPR–QSAR theory least squares method partial order ranking flexible descriptor enthalpy of formation from elements |
| title_short |
QSPR modeling of the enthalpy of formation based on Partial Order Ranking |
| title_full |
QSPR modeling of the enthalpy of formation based on Partial Order Ranking |
| title_fullStr |
QSPR modeling of the enthalpy of formation based on Partial Order Ranking |
| title_full_unstemmed |
QSPR modeling of the enthalpy of formation based on Partial Order Ranking |
| title_sort |
QSPR modeling of the enthalpy of formation based on Partial Order Ranking |
| dc.creator.none.fl_str_mv |
Castro, Eduardo Alberto Fernández, Francisco Marcelo Duchowicz, Pablo Román |
| author |
Castro, Eduardo Alberto |
| author_facet |
Castro, Eduardo Alberto Fernández, Francisco Marcelo Duchowicz, Pablo Román |
| author_role |
author |
| author2 |
Fernández, Francisco Marcelo Duchowicz, Pablo Román |
| author2_role |
author author |
| dc.subject.none.fl_str_mv |
Ciencias Exactas Química QSPR–QSAR theory least squares method partial order ranking flexible descriptor enthalpy of formation from elements |
| topic |
Ciencias Exactas Química QSPR–QSAR theory least squares method partial order ranking flexible descriptor enthalpy of formation from elements |
| dc.description.none.fl_txt_mv |
A new predictive method based on Partial Order Ranking is introduced in the realm of the QSPR–QSAR Theory using a single descriptor as variable and which is simple enough to perform calculations by hand. Comparisons are made with a model relying on the Least Squares Method subjected to the modeling of the Enthalpy of Formation from Elements exhibed by a set of 51 hydrocarbon molecules by means of a flexible type descriptor. The results achieved with the proposed method are quite satisfactory and its future aplicability seems to be very promising. Facultad de Ciencias Exactas Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas |
| description |
A new predictive method based on Partial Order Ranking is introduced in the realm of the QSPR–QSAR Theory using a single descriptor as variable and which is simple enough to perform calculations by hand. Comparisons are made with a model relying on the Least Squares Method subjected to the modeling of the Enthalpy of Formation from Elements exhibed by a set of 51 hydrocarbon molecules by means of a flexible type descriptor. The results achieved with the proposed method are quite satisfactory and its future aplicability seems to be very promising. |
| publishDate |
2005 |
| dc.date.none.fl_str_mv |
2005-05 |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
| format |
article |
| status_str |
publishedVersion |
| dc.identifier.none.fl_str_mv |
http://sedici.unlp.edu.ar/handle/10915/130947 |
| url |
http://sedici.unlp.edu.ar/handle/10915/130947 |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/issn/0259-9791 info:eu-repo/semantics/altIdentifier/issn/1572-8897 info:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-004-1110-3 |
| dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
| eu_rights_str_mv |
openAccess |
| rights_invalid_str_mv |
http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
| dc.format.none.fl_str_mv |
application/pdf 433-441 |
| dc.source.none.fl_str_mv |
reponame:SEDICI (UNLP) instname:Universidad Nacional de La Plata instacron:UNLP |
| reponame_str |
SEDICI (UNLP) |
| collection |
SEDICI (UNLP) |
| instname_str |
Universidad Nacional de La Plata |
| instacron_str |
UNLP |
| institution |
UNLP |
| repository.name.fl_str_mv |
SEDICI (UNLP) - Universidad Nacional de La Plata |
| repository.mail.fl_str_mv |
alira@sedici.unlp.edu.ar |
| _version_ |
1842260536494915584 |
| score |
13.13397 |