Schlagwort(e):
Spectrum analysis -- Data processing.
;
Electronic books.
Materialart:
Online-Ressource
Seiten:
1 online resource (458 pages)
Ausgabe:
1st ed.
ISBN:
9783662464021
Serie:
Lecture Notes in Chemistry Series ; v.89
URL:
https://ebookcentral.proquest.com/lib/geomar/detail.action?docID=1998063
DDC:
541.220113
Sprache:
Englisch
Anmerkung:
Intro -- Preface -- Contents -- Abbreviations and Notations -- Part IThe Structure Elucidator Expert System -- 1 Fundamentals of Structure Elucidator System -- Abstract -- 1.1 How Does the Structure Elucidator System Work? -- 1.1.1 Introduction -- 1.1.2 Principle Flow Diagram of Structure Elucidator -- 1.2 Logical Basis of the Spectroscopic Structure Elucidation -- 1.2.1 Axioms and Hypotheses Based on Characteristic Spectral Features -- 1.2.2 Axioms and Hypotheses of 2D NMR Spectroscopy -- 1.2.3 Structural Hypotheses Necessary for the Assembly of Structures -- 1.2.4 Properties of Information Used for the Structure Elucidation -- 1.3 The Knowledge Base of the Structure Elucidator -- 1.3.1 Structure and Content of Factual Knowledge ACD/NMR Database -- 1.3.2 Structure Searching Using a 13C NMR Spectrum -- 1.3.3 Composition of Axiomatic Knowledge -- 1.3.3.1 Fragment Libraries -- 1.3.3.2 Universal Libraries -- 1.3.3.3 Specialized Libraries -- 1.3.3.4 Structural Filter -- 1.3.3.5 Atom Property Correlation Table (APCT) -- 1.3.3.6 Optimization of Library Spectral Ranges -- 1.3.3.7 Library of Typical Functional Groups -- 1.4 NMR Prediction in the Structure Elucidator System -- 1.4.1 13C NMR Chemical Shift Prediction -- 1.4.1.1 Method Based on HOSE Code (Fragment-Based Method) -- 1.4.1.2 Artificial Neural Networks (ANN) -- 1.4.1.3 Speed of 13C Chemical Shift Prediction -- 1.4.1.4 Comparison of Chemical Shift Prediction Methods -- 1.4.2 Prediction of 1H NMR Spectra -- 1.5 Determination of Relative Stereochemistry -- References -- 2 Strategies of Structure Elucidation -- Abstract -- 2.1 Data Input, Processing, and Forming of a Molecular Connectivity Diagram -- 2.1.1 Data Used for Structure Elucidation -- 2.1.2 Molecular Formula -- 2.1.3 Forming the Molecular Connectivity Diagram -- 2.1.4 Checking the MCD for Consistency.
,
2.2 Modes of the Structure Generation -- 2.2.1 The ``Common'' 2D NMR Mode -- 2.2.1.1 Selection of Preferable Structure -- 2.2.2 Application of Fragments in Combination with 2D NMR Data -- 2.2.2.1 Choice of E Value -- 2.3 Nonstandard Correlations and Fuzzy Structure Generation -- 2.3.1 Challenge of Nonstandard Spectral Responses -- 2.3.2 Solving Problems Using Fuzzy Structure Generation -- 2.3.3 Modes of Fuzzy Structure Generation -- 2.3.4 The Strategy of Applying Fuzzy Structure Generation -- 2.3.4.1 NSCs Were Identified and the MCD Was Updated -- 2.3.4.2 NSCs Were Identified but the MCD Failed to Be Updated -- 2.3.4.3 NSCs Were Not Detected -- 2.3.5 Is There an Alternative to Fuzzy Structure Generation? -- References -- Part IIGetting Started with Structure Elucidator -- 3 Simple Examples of Structure Elucidation -- Abstract -- 3.1 Challenge 1 -- 3.2 Challenge 2 -- 3.3 Challenge 3 -- 3.4 Challenge 4 -- 3.5 Challenge 5 -- 3.6 Challenge 6 -- 3.7 Challenge 7 -- 3.8 Challenge 8 -- 3.9 Challenge 9 -- 3.10 Challenge 10 -- 3.11 Challenge 11 -- 3.12 Challenge 12 -- 3.13 Challenge 13 -- 3.14 Challenge 14 -- 3.15 Challenge 15 -- 3.16 Challenge 16 -- 3.17 Challenge 17 -- 3.18 Challenge 18 -- 3.19 Challenge 19 -- 3.20 Challenge 20 -- 3.21 Challenge 21 -- 3.22 Challenge 22 -- References -- Part IIISolution of Real World Problems -- 4 Structure Elucidation Using Strict Structure Generation -- Abstract -- 4.1 Costatol D -- 4.2 Ilesane -- 4.3 Indotertine A -- 4.4 Trefolane A -- 4.5 Spirobacillene A -- 4.6 Spirobacillene B -- 4.7 Lycojaponicumin D -- 4.8 Aquatolide -- 4.9 Rubesanolide A -- 4.10 Oxo-agelasine D -- 4.11 Chipericumin A -- 4.12 Ascidia SAAF -- 4.13 Hunanamycin A -- 4.14 Periconiasin -- 4.15 Daphmacromine A -- 4.16 Eryngiolide A -- 4.17 Asperjinone -- 4.18 Marinoquinoline F -- 4.19 Schilancitrilactone A -- 4.20 Isocorniculatolide A -- 4.21 Paecilin A.
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4.22 Lycojaponicumin A -- 4.23 Virosaine -- 4.24 Geralcin A -- 4.25 Methoxygeissospermidine -- 4.26 Peptidolipin B -- 4.27 Cordyheptapeptide C -- 4.28 Pipestelide C -- 4.29 Tetrabrominated Diphenyl Ether -- 4.30 Indole Alkaloid -- 4.31 Barmumycin -- 4.32 Schizocommunin -- 4.33 Epohelmin A -- References -- 5 Problems Solved Using Fuzzy Structure Generation -- Abstract -- 5.1 Gymnopalyne A -- 5.2 Harzianone -- 5.3 Mandelalide A -- 5.4 Puberunine -- 5.5 Ternifolide A -- 5.6 Strophasterol A -- 5.7 Aphanamixoid A -- 5.8 Schiglautone A -- 5.9 Pallambin A -- 5.10 Cristaxenicin A -- 5.11 Juniperolide A -- 5.12 Ligerin -- 5.13 Phosphoiodyn A -- 5.14 (2S,3R)-2,3-Epoxy-2,3-Dihydro-8-Hydroxylapachol -- 5.15 Aetheramide -- 5.16 Geranylphenazinediol -- 5.17 Strynuxline A -- 5.18 Hyaladione -- 5.19 Epipancratistatin -- 5.20 Erythrolic Acid -- 5.21 Farilhydrazone -- 5.22 Physangulidine A -- 5.23 Protuboxepin A -- 5.24 Jatrophalactam -- 5.25 Psammaplysin I -- 5.26 Lasionectrin -- 5.27 Phomentrioloxin -- 5.28 Perenniporide A -- 5.29 Spiroindimicin B -- 5.30 Goniomedine A -- 5.31 Aplidiopsamine A -- 5.32 Polypropionate -- 5.33 Aziridine -- References -- Glossary.
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