| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcisd/SteinbeckKK03 |
| P356 | DOI | 10.1021/CI0341363 |
| P698 | PubMed publication ID | 14632418 |
| P5875 | ResearchGate publication ID | 8996399 |
| P50 | author | Christoph Steinbeck | Q5111731 |
| Stefan Kuhn | Q29405902 | ||
| P2093 | author name string | Stefan Krause | |
| P2860 | cites work | The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics | Q27061829 |
| SENECA: A Platform-Independent, Distributed, and Parallel System for Computer-Assisted Structure Elucidation in Organic Chemistry | Q28837910 | ||
| HOSE — a novel substructure code | Q28837939 | ||
| P433 | issue | 6 | |
| P921 | main subject | open-source software | Q1130645 |
| information system | Q121182 | ||
| NMRShiftDB | Q24170714 | ||
| P1104 | number of pages | 7 | |
| P304 | page(s) | 1733-1739 | |
| P577 | publication date | 2003-11-01 | |
| P1433 | published in | Journal of Chemical Information and Computer Sciences | Q104614957 |
| P1476 | title | NMRShiftDB - Constructing a Free Chemical Information System with Open-Source Components | |
| P478 | volume | 43 |
| Q115244865 | A Review on Lignin Liquefaction: Advanced Characterization of Structure and Microkinetic Modeling |
| Q56604025 | Accessing and Using Chemical Property Databases |
| Q114865840 | Advances in the Study of Metabolomics and Metabolites in Some Species Interactions |
| Q35149924 | Analytical methods in untargeted metabolomics: state of the art in 2015. |
| Q92037467 | Assigning NMR spectra of RNA, peptides and small organic molecules using molecular network visualization software |
| Q104753792 | Automated Methods for Identification and Quantification of Structural Groups from Nuclear Magnetic Resonance Spectra Using Support Vector Classification |
| Q51949712 | Automated structure verification based on 1H NMR prediction |
| Q21284369 | Bioclipse 2: a scriptable integration platform for the life sciences |
| Q39375709 | Biosynthesis of Xyrrolin, a New Cytotoxic Hybrid Polyketide/Non‐ribosomal Peptide Pyrroline with Anticancer Potential, in Xylaria sp. BCC 1067 |
| Q33371981 | Building blocks for automated elucidation of metabolites: machine learning methods for NMR prediction |
| Q89774991 | COLMAR Lipids Web Server and Ultrahigh-Resolution Methods for Two-Dimensional Nuclear Magnetic Resonance- and Mass Spectrometry-Based Lipidomics |
| Q34429000 | Carbohydrate structure generalization scheme for database-driven simulation of experimental observables, such as NMR chemical shifts |
| Q38394459 | Carbon-fate maps for metabolic reactions. |
| Q45900630 | Charting online OMICS resources: A navigational chart for clinical researchers. |
| Q28818465 | ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files |
| Q27134700 | Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML Vocabulary for Spectral Data |
| Q36662824 | Chemoinformatics: past, present, and future |
| Q54405156 | Collaborative Cheminformatics Applications |
| Q59248594 | Components for computer-assisted structure elucidation |
| Q37810161 | Computational Strategies for Metabolite Identification in Metabolomics |
| Q99233788 | Computational methods for NMR and MS for structure elucidation I: software for basic NMR |
| Q123966401 | Deciding which is the best 1H NMR predictor for organic compounds using statistical tools |
| Q38409890 | Dereplication: racing to speed up the natural products discovery process. |
| Q36890547 | Determination of relative configuration in organic compounds by NMR spectroscopy and computational methods. |
| Q38942787 | Determination of the Antiproliferative Activity of New Theobromine Derivatives and Evaluation of Their In Vitro Hepatotoxic Effects. |
| Q56402163 | Development of a fast and accurate method of 13C NMR chemical shift prediction |
| Q56604048 | Eine offene NMR-Datenbank |
| Q28843140 | Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation |
| Q127339422 | Experimental and theoretical assessment of the aminolysis of cyclo carbonate to form polyhydroxyurethanes |
| Q34960153 | Exploring human metabolites using the human metabolome database |
| Q40913914 | Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2--a free in-house NMR database with integrated LIMS for academic service laboratories. |
| Q34662757 | Free resources to assist structure-based virtual ligand screening experiments |
| Q45754149 | From chemical shift data through prediction to assignment and NMR LIMS - multiple functionalities of nmrshiftdb2. |
| Q90227463 | Furfuryl Alcohol and Lactic Acid Blends: Homo- or Co-Polymerization? |
| Q36949403 | High-resolution quantitative metabolome analysis of urine by automated flow injection NMR. |
| Q126097874 | Incorporation of 4J-HMBC and NOE Data into Computer-Assisted Structure Elucidation with WebCocon |
| Q38958453 | Increasing rigor in NMR-based metabolomics through validated and open source tools |
| Q128964476 | Interaction of disulfides with metal ions and spectroscopic identification of the products |
| Q27062639 | Linking the Resource Description Framework to cheminformatics and proteochemometrics |
| Q101557931 | Machine Learning Enhanced Spectrum Recognition Based on Computer Vision (SRCV) for Intelligent NMR Data Extraction |
| Q27943500 | Many InChIs and quite some feat |
| Q39369662 | MetIDB: A Publicly Accessible Database of Predicted and Experimental 1H NMR Spectra of Flavonoids |
| Q92733313 | Metabolomics in the Context of Plant Natural Products Research: From Sample Preparation to Metabolite Analysis |
| Q89304547 | Metabolomics: State-of-the-Art Technologies and Applications on Drosophila melanogaster |
| Q27134682 | Molecular Chemometrics |
| Q96678457 | NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany |
| Q35637459 | 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 |
| Q28843132 | NMRShiftDB – compound identification and structure elucidation support through a free community-built web database |
| Q63351971 | Novel NMR and MS Approaches to Metabolomics |
| Q38545042 | Novel POC1A mutation in primordial dwarfism reveals new insights for centriole biogenesis |
| Q30487721 | Open-access metabolomics databases for natural product research: present capabilities and future potential. |
| Q27998666 | OrChem - An open source chemistry search engine for Oracle(R) |
| Q31147472 | Performance validation of neural network based (13)C NMR prediction using a publicly available data source |
| Q92349318 | Pollutant Absorption as a Possible End-Of-Life Solution for Polyphenolic Polymers |
| Q96350503 | Prediction of natural products classes using machine learning and 13C NMR spectroscopic data |
| Q97639640 | Predictive Modeling of NMR Chemical Shifts Without Using Atomic-Level Annotations |
| Q59254292 | Progress on an open source computer-assisted structure elucidation suite (SENECA) |
| Q53795718 | Punigratane, a novel pyrrolidine alkaloid from Punica granatum rind with putative efflux inhibition activity |
| Q114863875 | Real-time prediction of ¹H and ¹³C chemical shifts with DFT accuracy using a 3D graph neural network |
| Q27065423 | Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics |
| Q126203369 | Recent advances and applications of deep learning methods in materials science |
| Q34359877 | Recent advances in computational predictions of NMR parameters for the structure elucidation of carbohydrates: methods and limitations. |
| Q43666588 | Recent advances in the structure elucidation of small organic molecules by the LSD software |
| Q35849948 | Recent developments in automated structure elucidation of natural products |
| Q33262082 | Receptor-based computational screening of compound databases: the main docking-scoring engines |
| Q127060165 | Review on computer-assisted biosynthetic capacities elucidation to assess metabolic interactions and communication within microbial communities |
| Q28146338 | Semantic physical science |
| Q129898438 | Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data |
| Q44751898 | Structure verification through computer-assisted spectral assignment of NMR spectra |
| Q114865016 | Studying Metabolism by NMR-Based Metabolomics |
| Q64968965 | Tannin-Based Copolymer Resins: Synthesis and Characterization by Solid State 13C NMR and FT-IR Spectroscopy. |
| Q114863860 | The Advantage of Automatic Peer-Reviewing of 13C-NMR Reference Data Using the CSEARCH-Protocol |
| Q27062363 | The Blue Obelisk-interoperability in chemical informatics |
| Q42695067 | The C6H6 NMR repository: An integral solution to control the flow of your data from the magnet to the public |
| Q38740233 | The U.S. Dairy Forage Research Center (USDFRC) Condensed Tannin NMR Database |
| Q112758644 | The surface chemistry of a nanocellulose drug carrier unravelled by MAS-DNP |
| Q51899193 | Toward more reliable 13C and 1H chemical shift prediction: a systematic comparison of neural-network and least-squares regression based approaches |
| Q123966138 | Twenty years of nmrshiftdb2: A case study of an open database for analytical chemistry |
| Q92152661 | Understanding the Polymerization of Polyfurfuryl Alcohol: Ring Opening and Diels-Alder Reactions |
| Q79772715 | Vibalizer: a free, web-based tool for rapid, quantitative comparison and analysis of calculated vibrational modes |
| Q50352760 | Whole-exome sequencing revealed two novel mutations in Usher syndrome |
Search more.