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<identifier>oai:HAL:hal-01416667v1</identifier>
<datestamp>2018-01-11</datestamp>
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<metadata><dc>
<publisher>HAL CCSD</publisher>
<title lang=en>Combining both quantum mechanics and Hierarchical Organisation of Spherical Environments for natural products 2D NMR spectra simulation</title>
<creator>Ortiz, Sergio</creator>
<creator>Dali-Yahia, Mustapha-Kamel</creator>
<creator>Grougnet, Raphäel</creator>
<creator>Estevez, Yannick</creator>
<creator>Michel, Sylvie</creator>
<creator>Boutefnouchet, Sabrina</creator>
<creator>Genta-Jouve, Grégory</creator>
<contributor>Chimie Organique, Médicinale et Extractive et Toxicologie Expérimentale (COMETE - UMR 8638) ; Centre National de la Recherche Scientifique (CNRS) - Université Paris Descartes - Paris 5 (UPD5)</contributor>
<contributor>Université de Tlemcen</contributor>
<contributor>Ecologie des forêts de Guyane (ECOFOG) ; Centre de Coopération Internationale en Recherche Agronomique pour le Développement (CIRAD) - Institut National de la Recherche Agronomique (INRA) - Université des Antilles et de la Guyane (UAG) - AgroParisTech - Université de Guyane (UG) - Centre National de la Recherche Scientifique (CNRS)</contributor>
<identifier>hal-01416667</identifier>
<identifier>https://hal.archives-ouvertes.fr/hal-01416667</identifier>
<identifier>https://hal.archives-ouvertes.fr/hal-01416667/document</identifier>
<identifier>https://hal.archives-ouvertes.fr/hal-01416667/file/MRC_v1.pdf</identifier>
<source>https://hal.archives-ouvertes.fr/hal-01416667</source>
<source>2016</source>
<language>en</language>
<subject>[CHIM.CHEM] Chemical Sciences/Cheminformatics</subject>
<subject>[CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry</subject>
<type>info:eu-repo/semantics/preprint</type>
<type>Preprints, Working Papers, ...</type>
<description lang=en>Structure elucidation of unknown compounds has been the task of natural products chemists for a long time and their approach seems to be the most efficient when it comes to identification. Very recently, Kokkotou et al. proposed a work-flow based on an integrative approach for new metabolite identification. This approach, including prediction of 2D NMR HSQC spectra, demonstrated the necessity for implementation of new algorithms leading to the prediction of 2D NMR spectra. Herein we present a method based on both quantum mechanics (QM) and Hierarchical Organisation of Spherical Environments (HOSE) of the prediction 2D NMR spectra.</description>
<date>2016-01-18</date>
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