Literature DB >> 14632418

NMRShiftDB-constructing a free chemical information system with open-source components.

Christoph Steinbeck1, Stefan Krause, Stefan Kuhn.   

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.

Year:  2003        PMID： 14632418     DOI： 10.1021/ci0341363

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN： 0095-2338


  21 in total

1.  Many InChIs and quite some feat.

Authors:  Wendy A Warr
Journal:  J Comput Aided Mol Des       Date:  2015-06-17       Impact factor: 3.686

Review 2.  Increasing rigor in NMR-based metabolomics through validated and open source tools.

Authors:  Hamid R Eghbalnia; Pedro R Romero; William M Westler; Kumaran Baskaran; Eldon L Ulrich; John L Markley
Journal:  Curr Opin Biotechnol       Date:  2016-09-16       Impact factor: 9.740

3.  NMR spectroscopic search module for Spektraris, an online resource for plant natural product identification--Taxane diterpenoids from Taxus × media cell suspension cultures as a case study.

Authors:  Justin T Fischedick; Sean R Johnson; Raymond E B Ketchum; Rodney B Croteau; B Markus Lange
Journal:  Phytochemistry       Date:  2014-12-19       Impact factor: 4.072

4.  Bioclipse 2: a scriptable integration platform for the life sciences.

Authors:  Ola Spjuth; Jonathan Alvarsson; Arvid Berg; Martin Eklund; Stefan Kuhn; Carl Mäsak; Gilleain Torrance; Johannes Wagener; Egon L Willighagen; Christoph Steinbeck; Jarl E S Wikberg
Journal:  BMC Bioinformatics       Date:  2009-12-03       Impact factor: 3.169

5.  OrChem - An open source chemistry search engine for Oracle(R).

Authors:  Mark Rijnbeek; Christoph Steinbeck
Journal:  J Cheminform       Date:  2009-10-22       Impact factor: 5.514

6.  Linking the Resource Description Framework to cheminformatics and proteochemometrics.

Authors:  Egon L Willighagen; Jonathan Alvarsson; Annsofie Andersson; Martin Eklund; Samuel Lampa; Maris Lapins; Ola Spjuth; Jarl Es Wikberg
Journal:  J Biomed Semantics       Date:  2011-03-07

Review 7.  Open-access metabolomics databases for natural product research: present capabilities and future potential.

Authors:  Sean R Johnson; Bernd Markus Lange
Journal:  Front Bioeng Biotechnol       Date:  2015-03-04

Review 8.  Analytical methods in untargeted metabolomics: state of the art in 2015.

Authors:  Arnald Alonso; Sara Marsal; Antonio Julià
Journal:  Front Bioeng Biotechnol       Date:  2015-03-05

9.  Building blocks for automated elucidation of metabolites: machine learning methods for NMR prediction.

Authors:  Stefan Kuhn; Björn Egert; Steffen Neumann; Christoph Steinbeck
Journal:  BMC Bioinformatics       Date:  2008-09-25       Impact factor: 3.169

10.  High-resolution quantitative metabolome analysis of urine by automated flow injection NMR.

Authors:  Laeticia Da Silva; Markus Godejohann; François-Pierre J Martin; Sebastiano Collino; Alexander Bürkle; María Moreno-Villanueva; Jürgen Bernhardt; Olivier Toussaint; Beatrix Grubeck-Loebenstein; Efstathios S Gonos; Ewa Sikora; Tilman Grune; Nicolle Breusing; Claudio Franceschi; Antti Hervonen; Manfred Spraul; Sofia Moco
Journal:  Anal Chem       Date:  2013-05-29       Impact factor: 6.986
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