Results 191 to 200 of about 30,314 (226)

Solid-state 29Si NMR spectra of pure silica zeolites for the International Zeolite Association Database of Zeolite Structures

Microporous and Mesoporous Materials, 2020
Abstract With a view to extending the comprehensiveness of the International Zeolite Association Database of Zeolite Structures, this paper reports initial efforts to incorporate solid-state nuclear magnetic resonance (NMR) spectra in the database.
Darren H. Brouwer, Carraugh Brouwer, Sofia Mesa, Claire A. Semelhago, Erin E. Steckley, Megan P.Y. Sun, Janelle G. Mikolajewski, Christian Baerlocher   +7 more
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SPINS: Standardized ProteIn NMR Storage. A data dictionary and object-oriented relational database for archiving protein NMR spectra

Journal of Biomolecular NMR, 2002
Modern protein NMR spectroscopy laboratories have a rapidly growing need for an easily queried local archival system of raw experimental NMR datasets. SPINS (Standardized ProteIn Nmr Storage) is an object-oriented relational database that provides facilities for high-volume NMR data archival, organization of analyses, and dissemination of results to ...
Michael Baran, Hunter Moseley, Gurmukh Sahota, G.T. Montelione   +3 more
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¹³C‐NMR spectra of santalol derivatives: a comparison of DFT‐based calculations and database‐oriented prediction techniques

Magnetic Resonance in Chemistry, 2009
AbstractA systematic investigation of a series of santalol and epi‐santalol derivatives by means of ab initio and density functional theory (DFT) calculations together with database‐oriented prediction methods leads to a configurational reassignment within this compound class.
Iris Stappen, Gerhard Buchbauer, Wolfgang Robien, Peter Wolschann   +3 more
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On the understanding of the results of NMR spectra prediction using spectroscopic databases

Mikrochimica Acta, 1994
Using spectroscopic databases for spectra prediction has become popular. Although most of the shifts predicted may be used as displayed there are some practical limitations. Some of these are suitable to distort results that are used without further consideration.
Michael Grzonka
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MetIDB: A Publicly Accessible Database of Predicted and Experimental ¹H NMR Spectra of Flavonoids

Analytical Chemistry, 2013
Identification of natural compounds, especially secondary metabolites, has been hampered by the lack of easy to use and accessible reference databases. Nuclear magnetic resonance (NMR) spectroscopy is the most selective technique for identification of unknown metabolites.
Velitchka V. Mihaleva, Tim A. H. te Beek, Frank van Zimmeren, Sofia Moco, Reino Laatikainen, Matthias Niemitz, Samuli‐Petrus Korhonen, Marc A. van Driel, Jacques Vervoort   +8 more
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Secondary structural analysis of proteins based on 13C chemical shift assignments in unresolved solid-state NMR spectra enhanced by fragmented structure database

Journal of Biomolecular NMR, 2012
Magic-angle-spinning solid-state (13)C NMR spectroscopy is useful for structural analysis of non-crystalline proteins. However, the signal assignments and structural analysis are often hampered by the signal overlaps primarily due to minor structural heterogeneities, especially for uniformly-(13)C,(15)N labeled samples.
Keisuke Ikeda, Ayako Egawa, Toshimichi Fujiwara   +2 more
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Birmingham Metabolite Library: a publicly accessible database of 1-D 1H and 2-D 1H J-resolved NMR spectra of authentic metabolite standards (BML-NMR)

Metabolomics, 2011
Public databases of NMR spectra of low molecular weight metabolites must be constructed to remove the major bottleneck of metabolite identification and quantification in the analysis of metabolomics data. Two-dimensional (2-D) 1H J-resolved spectroscopy represents a popular alternative to 1-D NMR methods, resolving the highly overlapped signals ...
Christian Ludwig, John M. Easton, Alessia Lodi, Stefano Tiziani, Susan Manzoor, Andrew D. Southam, Jonathan Byrne, Lisa M. Bishop, Shan He, Theodoros N. Arvanitis, Ulrich L. Günther, Mark R. Viant   +11 more
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A specialized database manager for interpretation of NMR spectra of synthetic glucides: JPD

Journal de Chimie Physique et de Physico-Chimie Biologique, 1998
Nous presentons ici un logiciel ecrit specifiquement pour creer et gerer une base de donnees specialisees, contenant les motifs du couplage J des unites monosaccharidiques differentes. Le format de la base de donnees est compatible avec le format utilise par le logiciel Aurelia/Amix de Bruker.
Jerzy Czaplicki, C. Ponthus
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Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2 – a free in‐house NMR database with integrated LIMS for academic service laboratories

Magnetic Resonance in Chemistry, 2015
Abstractnmrshiftdb2 supports with its laboratory information management system the integration of an electronic lab administration and management into academic NMR facilities. Also, it offers the setup of a local database, while full access to nmrshiftdb2's World Wide Web database is granted.
Stefan Kühn, Nils E. Schlörer
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Using similarity searches over databases of estimated 13C NMR spectra for structure identification of natural product compounds

Analytica Chimica Acta, 1995
Abstract Structure elucidation for natural product compounds is assisted by making similarity comparisons between the uncharacterized experimental 13C NMR spectrum with relevant databases of estimated spectra. Databases of estimated spectra are deduced from a small set of assigned structures using HOSE codes.
Athanasios Tsipouras, John G. Ondeyka, Claude Dufresne, Seok Lee, Gino Salituro, Nancy N. Tsou, Michael Goetz, Sheo B. Singh, Simon K. Kearsley   +8 more
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