BSc Chemistry with Medicinal Chemistry

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Molecular spectroscopy, chromatography and mass spectrometry are fundamental to chemical analysis and are important tools in all areas of chemistry. This unit builds on concepts learnt from the first year and draws parallels to application and interpretation of concepts taught in CHEM20611. This comprehensive course explores advanced analytical methodologies essential for modern chemical analysis. Students will develop expertise in chromatographic techniques, focusing on peak width analysis, column efficiency optimization using the Van Deemter equation, and troubleshooting peak shape problems. The mass spectrometry component covers various ionisation techniques with focus on electrospray ionisation, multiple charging phenomena, specialised applications, tandem MS, fragmentation analysis, and hyphenated techniques. The NMR spectroscopy section builds proficiency in both 1D and 2D spectral interpretation across various nuclei, enabling students to determine molecular structures and analyze dynamic processes. Throughout the course, students will apply statistical methods for analytical method validation, implement experimental design principles, and develop robust quantification strategies. 

By integrating theoretical knowledge with practical applications, students will gain the skills to select appropriate analytical techniques for complex analytical challenges, interpret sophisticated spectral data, and implement validated methods that account for matrix effects. This course prepares students for advanced work in analytical chemistry, providing the foundation for solving real-world analytical problems in research and industry settings. 

The unit aims to:

- Develop expertise in chromatography, mass spectrometry, and spectroscopic techniques for molecular structure characterisation.

- Build proficiency in experimental design and spectral interpretation across various analytical platforms to determine molecular structures.

- Apply statistical methods for analytical method validation and develop skills to interpret complex analytical data. 

At the end of this unit, students should be able to:

Optimise analytical methods using chromatographic and mass spectrometric principles for accurate analyte characterisation and quantification.  

Interpret and analyse spectral data, including NMR and mass spectrometry, to solve analytical challenges and determine molecular structures.

Apply statistical methods and experimental design principles to enhance analytical method performance and ensure robust data interpretation.

Specifically for each section:

Chromatography

ILO01: Apply peak width analysis to determine resolution and quantify analytes in complex mixtures.

ILO02: Use theoretical plate calculations and the Van Deemter equation to optimize chromatographic separations.

ILO03: Diagnose peak shape problems and implement solutions to address band broadening issues.

ILO04: Select appropriate detection systems based on their principles, sensitivity, and application requirements.

ILO05: Design effective chromatographic methods that integrate column conditions, detection, and data analysis strategies.

Mass spectrometry

ILO06: Recognise and interpret multiple charging of ions.

ILO07: Describe the use of isotope measurements in mass spectrometry.

ILO08: Describe the principles of mass spectrometry for metals analysis and data interpretation.

ILO09: Explain different fragmentation methods, including thermal and radical methods, and be able to interpret fragmentation spectra.

ILO10: Describe the principles and applications of what hyphenated separation-mass spectrometry techniques are and their applications.  

Nuclear magnetic resonance

ILO11: Interpret simple pure-compound 1D and 2D NMR spectra of a variety of nuclei

ILO12: Interpret given sets of multispectral data (1D and 2D NMR) in a systematic fashion to determine molecular identity, internal structure, and dynamic processes

Data analytics

ILO13: Apply fundamental statistical concepts to evaluate analytical method performance including linearity, detection limits, and quantification limits.

ILO14: Perform appropriate hypothesis testing to analyse experimental data and draw valid conclusions.

ILO15: Design systematic experiments using DoE principles to optimize analytical methods efficiently.

ILO16: Develop robust quantification strategies for analytical methods that account for matrix effects, interferences, and measurement uncertainty. 

The unit will include the following:

Chromatography

- Peak width analysis: The principles of peak width analysis for determining resolution and quantifying analyte concentrations.

- Column efficiency: Apply theoretical plate calculations and the Van Deemter equation to develop and optimise chromatographic methods.

- Peak shape troubleshooting: Identify causes of band broadening and implement solutions for improving poor peak shapes.

- Detection systems: Explore various detector technologies, their operating principles, and applications in hyphenated analytical techniques.

Mass Spectrometry

- Ionisation Techniques: Compare and contrast ionisation methods including electrospray ionisation (ESI) and electron impact (EI).

- Multiple charging phenomena: Analyse multiple charging effects with applications to macromolecules such as proteins, polymers, and oligonucleotides.

- Specialized MS Techniques: Examine isotope ratio mass spectrometry and inductively coupled plasma mass spectrometry with emphasis on applications relevant to chemistry.

- Tandem MS: Investigate principles and operational modes of tandem mass spectrometry, including quantification strategies and factors affecting ionisation and interference.

- Fragmentation analysis: Evaluate fragmentation mechanisms and interpret data from various dissociation techniques including electron impact, collision-induced dissociation, and electron-activated dissociation.

- Hyphenated techniques: Apply chromatography-mass spectrometry (xC-MS) combinations to solve analytical challenges.

- Method selection: Develop problem-solving strategies using integrated analytical approaches for structural elucidation and quantification of target molecules.

- Data interpretation: How to read a mass spectrum, how to use accurate mass, isotopic distributions and fragmentation data from direct infusion and xC-MS experiments.

Nuclear Magnetic Resonance (NMR) Spectroscopy

- 1D NMR analysis: Interpret one-dimensional NMR spectra across various nuclei in pure compounds.

- 2D NMR analysis: Decode two-dimensional NMR spectral data for structural determination.

- Integrated spectral interpretation: Combine 1D and 2D NMR data to determine molecular identity, structural features, and dynamic processes.

Data Analytics

- Statistical methods: Apply fundamental statistical concepts including linearity assessment, detection/quantification limits, and hypothesis testing techniques.

- Experimental design: Implement design of experiment (DoE) principles for systematic method development and optimization.

- Method validation: Critically evaluate validation data and develop robust quantification strategies for analytical methods. 

Assessment methods

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