Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2 – a free in‐house NMR database with integrated LIMS for academic service laboratories
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Summary
NMrshiftdb2 supports with its laboratory information management system the integration of an electronic lab administration and management into academic NMR facilities and offers the setup of a local database, while full access to nmrshiftDB2's World Wide Web database is granted.
- Type
- article
- Published
- 2015-05-21
- Cited by
- 101
- References
- 23
- OpenAlex
- https://openalex.org/W1944437896
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:2571037
Keywords
Database, Interface (matter), Computer science, Service (business), Quality (philosophy)
References
- Do high-quality 13C-NMR spectral data really come from journals with high Impact Factors?
- CSEARCH: a computer program for identification of organic compounds and fully automated assignment of carbon-13 nuclear magnetic resonance spectra
- Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems.
- NMRShiftDB-Constructing a Free Chemical Information System with Open-Source Components
- Hose — a novel substructure code
- Digital Data Repositories in Chemistry and Their Integration with Journals and Electronic Notebooks
- The CSEARCH-NMR data base approach to solve frequent questions concerning substituent effects on 13C NMR chemical shifts
- NMRShiftDB -- compound identification and structure elucidation support through a free community-built web database.
- The Royal Society of Chemistry and the delivery of chemistry data repositories for the community
- Structural Reassignment of a Marine Metabolite from a Binaphthalenetetrol to a Tetrabrominated Diphenyl Ether
- Organometallics Roundtable 2013–2014
- Cleaning Up The Record
- The Cambridge Structural Database (CSD) of Small Molecule Crystal Structures
Cited by
- Teaching NMR spectra analysis with nmr.cheminfo.org
- Synthesis of bis(trifluoromethyl)pyrimido[4,5-d]pyrimidine-2,4-diones and evaluation of their antibacterial and antifungal activities
- Human‐ and computer‐accessible 2D correlation data for a more reliable structure determination of organic compounds. Future roles of researchers, software developers, spectrometer managers, journal editors, reviewers, publisher and database managers toward artificial‐intelligence analysis of NMR spe
- LIMS and Clinical Data Management.
- High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed 13C NMR Chemical Shifts and Spin-Spin Coupling Constants.
- Combining both quantum mechanics and Hierarchical Organisation of Spherical Environments for natural products 2D NMR spectra simulation
- NMR window of molecular complexity showing homeostasis in superorganisms.
- The C6H6 NMR repository: An integral solution to control the flow of your data from the magnet to the public
- Exploring the Role of Solvent on Carbohydrate–Aryl Interactions by Diffusion NMR-Based Studies
- NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
- 5α‐Cyprinol sulfate: Complete NMR assignment and revision of earlier published data, including the submission of a computer‐readable assignment in NMReDATA format
- The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research
- InterSpin: Integrated Supportive Webtools for Low- and High-Field NMR Analyses Toward Molecular Complexity
- An integrated approach for mixture analysis using MS and NMR techniques.
- Stereo-Aware Extension of HOSE Codes
- NMR Spectroscopy for Metabolomics Research
- Rapid prediction of NMR spectral properties with quantified uncertainty
- On the Redundancy of Natural Products Public Databases and Where to Find Data in 2020 - A Review on Natural Products Databases
- NMR signal processing, prediction, and structure verification with machine learning techniques
- Analysis of NMR Metabolomics Data.
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