01 Learning mode Learn from the principles of MS, IR and NMR through complete spectral assignment and structure determination.
02 Practice mode Practise complete assignment of individual spectra and structure determination from multiple spectra.
Spectral analysis ⺠Learning mode
Learning mode 0 / 159 å®äº
Introduction Prerequisites Molecular formula, mass, DBE, axes and evidence 0 / 5
Chapter 1 Mass spectrometry Instrumentation, ionization, accurate mass, isotopes, fragmentation and compound-class analysis 0 / 23
Chapter 2 Infrared spectroscopy Vibrational theory, measurement methods, functional groups, absorption comparisons and complete spectral assignment 0 / 29
Chapter 3 ¹H NMR Resonance theory, chemical shift, integration, multiplicity, equivalence, higher-order systems and complete assignment 0 / 26
Chapter 4 ¹³C NMR and DEPT Sensitivity, decoupling, chemical-shift regions, equivalence, DEPT and complete carbon assignment 0 / 25
Chapter 5 Two-dimensional NMR COSY, TOCSY, HSQC/HMQC, HMBC, INADEQUATE, NOESY/ROESY, carbohydrates, peptides and complete correlation assignment 0 / 25 Chapter 6 Multinuclear NMR Nuclear properties, resonance frequencies, references, ¹âµN, ¹â¹F, ²â¹Si, ³¹P, heteronuclear J, decoupling and structure determination 0 / 26
Appendix and lookup tables Reference database Search fragments, neutral losses, IR absorptions, chemical shifts, J values, solvents, impurities and nuclear properties Use during analysis Final audit Textbook-equivalence audit Review chapter coverage, reasoning flow, problem sets, reference functions and remaining limitations Review before playtesting
Spectral analysis ⺠Learning âº
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Learning objectives
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Spectral analysis ⺠Practice mode
A Individual practice Read one spectrum in depth and answer its major signals, molecular formula, assignments and limitations.
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B Integrated practice Integrate MS, IR and NMR step by step to determine an unknown structure.
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Spectral analysis ⺠Practice ⺠Individual practice
Individual practice Choose an analytical method and analyse one spectrum or correlation map to completion.
MS and HRMS Accurate mass, isotopes, molecular formula, DBE, fragmentation and complete major-peak assignment 62é¡
IR Theoretical calculations, band comparison, complete major-band assignment, present/absent groups and isomer comparison 51é¡
¹H NMR Equivalence, chemical-shift prediction, branching and J analysis, and complete signal assignment 67é¡
¹³C NMR and DEPT Equivalence, chemical-shift prediction, DEPT drawing, and complete conventional/DEPT assignment 71é¡
Two-dimensional NMR Complete cross-peak tables, spin systems, direct and long-range correlations, spatial correlations and complete ¹H/¹³C assignment 72é¡
Multinuclear NMR Complete ¹âµN, ¹â¹F, ²â¹Si and ³¹P assignment, heteronuclear J, decoupling, resonance frequencies and structure determination 68é¡
Structures and MS mechanisms Enter the molecular graph of an unknown and draw MS bond cleavage, charge, unpaired electrons and electron flow 63é¡
Spectral analysis ⺠Practice ⺠Individual practice ⺠MS and HRMS
MS and HRMS individual practice Within one problem, analyse the molecular ion, formula, DBE, isotopes, major fragments, neutral losses and compound class.
Spectral analysis ⺠Practice ⺠Individual practice ⺠IR
IR individual practice For one spectrum, analyse major-band assignments, present and absent functional groups, and compound class.
Spectral analysis ⺠Practice ⺠Individual practice ⺠¹H NMR
¹H NMR individual practice Assign every proton within one problem by integrating signal count, chemical shift, integration, multiplicity, J and spin systems.
Spectral analysis ⺠Practice ⺠Individual practice ⺠¹³C NMR and DEPT
¹³C NMR and DEPT individual practice Integrate equivalent carbons, ÎŽC, CHâ/CHâ/CH/Cq and conventional, DEPT-90 and DEPT-135 data to assign all carbons.
Spectral analysis ⺠Practice ⺠Individual practice ⺠Two-dimensional NMR
2D NMR individual practice Tabulate every cross-peak and integrate COSY, TOCSY, HSQC, HMBC and ROESY into a complete assignment.
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Spectral analysis ⺠Practice ⺠Individual practice ⺠Multinuclear NMR
Multinuclear NMR individual practice Analyse ¹âµN, ¹â¹F, ²â¹Si and ³¹P shifts, heteronuclear coupling, decoupling and integration with other spectra within one problem.
Spectral analysis ⺠Practice ⺠Individual practice
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Spectral analysis ⺠Practice ⺠Integrated practice
Integrated practice Move between solving and reading the worked reasoning for six cases, following hypothesis formation, contradictions, revision and complete assignment.
Stepwise analysis Free analysis
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Analysis record
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Spectral analysis ⺠Practice ⺠Integrated practice
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Stepwise analysis Free analysis
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Integrated structure-determination workflow Open the related learning page Next problem
Spectral analysis ⺠Learning ⺠Reference database
Appendix and lookup tables
Spectral-analysis reference database Search values, candidates and methods during analysis, using the database to verify evidence rather than memorise tables.
Search terms, values or functional groups Clear search
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Spectral analysis ⺠Glossary
Glossary
Spectral-analysis glossary Review concise definitions of the principal terms used in the learning pages.
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Spectral analysis ⺠Practice ⺠Structures, stereochemistry and mechanisms
Structures, stereochemistry and MS mechanisms Build and check molecular graphs, R/S and E/Z assignments, anomers and electron flow.
Answer with a structure MS fragmentation mechanism Stereochemistry
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Structure check Atom placement is unrestricted. Elements, connectivity, bond order and formal charge are checked by graph isomorphism.
Undo Reset
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Progressive hint Next problem
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Cleaved bond Positive charge Unpaired electron ⢠Clear markers
Red dashed line: cleaved bond +: charge centre â¢: unpaired electron Blue arrow: electron-flow model
Stereochemistry answer
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