A new method for the comparison of (1)H NMR predictors based on tree-similarity of spectra

A methodology based on spectral similarity is presented that allows to compare NMR predictors without the recourse to assigned experimental spectra, thereby making the task of benchmarking NMR predictors less tedious, faster, and less prone to human error. This approach was used to compare four popu...

Descripción completa

Detalles Bibliográficos
Autores principales: Castillo, Andrés M, Bernal, Andrés, Patiny, Luc, Wist, Julien
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2014
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3987679/
https://www.ncbi.nlm.nih.gov/pubmed/24666427
http://dx.doi.org/10.1186/1758-2946-6-9
_version_ 1782479696711122944
author Castillo, Andrés M
Bernal, Andrés
Patiny, Luc
Wist, Julien
author_facet Castillo, Andrés M
Bernal, Andrés
Patiny, Luc
Wist, Julien
author_sort Castillo, Andrés M
collection PubMed
description A methodology based on spectral similarity is presented that allows to compare NMR predictors without the recourse to assigned experimental spectra, thereby making the task of benchmarking NMR predictors less tedious, faster, and less prone to human error. This approach was used to compare four popular NMR predictors using a dataset of 1000 molecules and their corresponding experimental spectra. The results found were consistent with those obtained by directly comparing deviations between predicted and experimental shifts.
format Online
Article
Text
id pubmed-3987679
institution National Center for Biotechnology Information
language English
publishDate 2014
publisher BioMed Central
record_format MEDLINE/PubMed
spelling pubmed-39876792014-04-30 A new method for the comparison of (1)H NMR predictors based on tree-similarity of spectra Castillo, Andrés M Bernal, Andrés Patiny, Luc Wist, Julien J Cheminform Research Article A methodology based on spectral similarity is presented that allows to compare NMR predictors without the recourse to assigned experimental spectra, thereby making the task of benchmarking NMR predictors less tedious, faster, and less prone to human error. This approach was used to compare four popular NMR predictors using a dataset of 1000 molecules and their corresponding experimental spectra. The results found were consistent with those obtained by directly comparing deviations between predicted and experimental shifts. BioMed Central 2014-03-25 /pmc/articles/PMC3987679/ /pubmed/24666427 http://dx.doi.org/10.1186/1758-2946-6-9 Text en Copyright © 2014 Castillo et al.; licensee Chemistry Central Ltd. http://creativecommons.org/licenses/by/4.0 This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
spellingShingle Research Article
Castillo, Andrés M
Bernal, Andrés
Patiny, Luc
Wist, Julien
A new method for the comparison of (1)H NMR predictors based on tree-similarity of spectra
title A new method for the comparison of (1)H NMR predictors based on tree-similarity of spectra
title_full A new method for the comparison of (1)H NMR predictors based on tree-similarity of spectra
title_fullStr A new method for the comparison of (1)H NMR predictors based on tree-similarity of spectra
title_full_unstemmed A new method for the comparison of (1)H NMR predictors based on tree-similarity of spectra
title_short A new method for the comparison of (1)H NMR predictors based on tree-similarity of spectra
title_sort new method for the comparison of (1)h nmr predictors based on tree-similarity of spectra
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3987679/
https://www.ncbi.nlm.nih.gov/pubmed/24666427
http://dx.doi.org/10.1186/1758-2946-6-9
work_keys_str_mv AT castilloandresm anewmethodforthecomparisonof1hnmrpredictorsbasedontreesimilarityofspectra
AT bernalandres anewmethodforthecomparisonof1hnmrpredictorsbasedontreesimilarityofspectra
AT patinyluc anewmethodforthecomparisonof1hnmrpredictorsbasedontreesimilarityofspectra
AT wistjulien anewmethodforthecomparisonof1hnmrpredictorsbasedontreesimilarityofspectra
AT castilloandresm newmethodforthecomparisonof1hnmrpredictorsbasedontreesimilarityofspectra
AT bernalandres newmethodforthecomparisonof1hnmrpredictorsbasedontreesimilarityofspectra
AT patinyluc newmethodforthecomparisonof1hnmrpredictorsbasedontreesimilarityofspectra
AT wistjulien newmethodforthecomparisonof1hnmrpredictorsbasedontreesimilarityofspectra

Ejemplares similares