NMRShiftDBConstructing a Free Chemical Information System with Open-Source Components

Abstract

The process of designing and implementing NMRShiftDB, an open-source, open-content database for chemical structures and their NMR data based solely on free software is described. NMRShiftDB is available to the community on http://www.nmrshiftdb.org. It allows for open submission and retrieval of data sets by its user community. The software and the content itself is freely distributable, allowing for the establishment of a highly available mirror system of databases in collaborating laboratories.

Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation

“…This HOSE code evaluation function is under continuous development to achieve higher discriminability for chemical environments of carbon atoms in the questioned molecule, coupled with the open-source and open-access web database NMRShiftsDB. 21 …”

Elucidação estrutural de substâncias orgânicas com auxílio de computador: evoluções recentes

“…De todas essas bibliotecas, as mais maduras e que se autocomplementam são a CDK e a JOELib. Dentre os sistemas de código livre e com acesso livre em rede para elucidação estrutural estão o SENECA 53 , com licença "Artistic", e o NMRShiftDB 54 , com licença GPL, ambos oriundos do mesmo grupo de pesquisa. Alguns sistemas são projetados para o acesso livre e on-line, e mesmo não sendo de código aberto, são ferramentas de grande auxílio para o químico.…”

Similarity Search for Multi-dimensional NMR-Spectra of Natural Products

“…Content-based similarity search of 2D-NMR spectra would be a valuable tool for structure investigation by comparing spectra of unknown compounds with a set of spectra, for which the structures are known. While the principle is already in use for 1D-NMR spectra [5,4,1], to the best of our knowledge, no effective similarity search method is known for 2D-NMR-spectra. Simplified, a 2D-NMR spectrum is a set of two-dimensional points.…”