Applications of Spectroscopy: Quantitative Analysis and Characterisation of Compounds

Course code CHEM3570Units 10Level 3000Faculty of Science and Information TechnologySchool of Environmental and Life Sciences

This course focuses on two fundamental types of information that can be gleaned from spectroscopic data: 1) quantitative analysis (Part A) which deals with the extraction of quantitative information about species' concentration in chemical processes; and, 2.) characterisation or structure elucidation (Part B) of chemical compounds. Students will learn how to use the powerful tools available in Excel (Microsoft), including LINEST, SOLVER and matrix operations to extract quantitative chemical information from complex spectra, which can subsequently be used for industrial process control and analysis. In Part B, the focus is on the application of modern one- and two-dimensional Fourier transform nuclear magnetic resonance (NMR) spectroscopy, in conjunction with other spectrometric methods, in elucidating molecular structures.

This course has compulsory course components and students must:
1. must participate in and submit laboratory reports for the established minimum requirements and obtain a minimum passing grade of 50%; and
2. obtain a minimum passing grade of 40% in the final, end-of-semester examination for the course.

In order to participate in this course, students must complete a compulsory Health and Safety requirement. Students will receive full information on this compulsory component in the course outline provided by the school.

Available in 2014

Callaghan CampusSemester 2
Previously offered in 2013, 2012, 2011, 2010, 2009, 2008, 2007, 2006, 2005, 2004
ObjectivesOn successful completion of this course, students will be able to:

1. Use Microsoft excel, particularly the tools LINEST and SOLVER, and matrix operations to extract quantitative chemical information from complex spectroscopic data.
2. Describe how a range of computational methods can be used effectively for quantitative chemical data analysis.
3. Apply the skills in 1 and 2 (above) to experimental design in order to facilitate quantitative chemical analysis.
4. Describe how organic functional groups behave in the NMR experiment and how this behaviour is reflected in NMR spectra.
5. Use NMR spectra, in conjunction with infrared and mass spectra, to elucidate and substantiate the molecular structure of organic compounds.
6. Describe the basics of the theory and conduct of modern one- and two-dimensional spectroscopic experiments.
7. Provide oral and written reports which logically, clearly and critically establish a compound's molecular structure on the basis of its spectrometric data.
ContentPart A: (Quantitative Analysis)
1. Advanced quantitative analysis of spectroscopic data, e.g. expansion of the Beer-Lambert law and determination of the concentration of multiple chemical species.
2. The use of fibre-optic sensors to obtain spectroscopic data suitable of industrial process control and analysis.
3. Analysis of spectroscopic data continuously acquired from industrial process to determine reaction mechanisms and to obtain physical-chemical parameters such as rate or equilibrium constants, and their application to process analysis and control.
4. The use Microsoft Excel, particularly the tools LINEST and SOLVER, and matrix operations to extract quantitative chemical information from complex spectroscopic data. Laboratory sessions will include selected examples, e.g. a chemical distillation, of their applications in industrial process control and analysis.

PART B: (Characterisation)
1. The relationship between chemical structure and 1H and 13C signal splitting.
2. The relationship between chemical structure and 1H and 13C chemical shift and signal intensity.
3. Descriptive theoretical background to modern Fourier transform NMR spectroscopy and practice. The description has two parallel facets: use of vector diagrams and, secondly, manipulation of nuclei energy level populations.
4. The effect of relaxation processes on the NMR experiment, with nuclear Overhauser enhancement being a particular focus.
Laboratory and workshop sessions include interpretation and analysis of spectroscopic data leading to the elucidation of the structure of unknown chemical compounds.
Replacing Course(s)NA
TransitionNA
Industrial Experience0
Assumed KnowledgePART A : CHEM2110 and CHEM3110
PART B: CHEM2310 or CHEM2210
Modes of DeliveryInternal Mode
Teaching MethodsLecture
Laboratory
Tutorial
Assessment Items
Examination: Class
Essays / Written Assignments
Examination: FormalThis is a compulsory course component. Students must obtain a minimum passing grade of 40% in the final, end-of-semester examination for the course in order to demonstrate that they have fulfilled course objectives relating to the understanding of the material expounded during lectures and/or described in assigned readings.

On achieving a passing grade, a final mark will be given in the course and it will be recorded that the student has satisfied the compulsory course component. Students who fail to satisfy the compulsory course component will be awarded a zero mark and a FF grade, irrespective of their final numeric mark. In such case, the normal avenues of appeal open to them.
Laboratory ExercisesThis course has a compulsory course component in its laboratory component. Students must participate in and submit reports for the established minimum requirements and obtain a passing grade of at least 50% in order to demonstrate that the student has fulfilled course objectives relating to appropriate laboratory skills and professional and safety responsibilities. On achieving the passing grade, a final mark will be given in the course and it will be recorded that the student satisfied the compulsory course component. For those students who fail to satisfy the compulsory course component will have the normal avenues of appeal open to them.

Make-up provisions
Students who are unable to complete the required number of laboratory exercises for reasons beyond their control will be offered the opportunity to make up at least one experiment at the discretion of the Discipline of Chemistry.
Contact HoursLaboratory: for 3 hour(s) per Week for Full Term
Lecture: for 3 hour(s) per Week for Full Term
Compulsory Components
Compulsory Course ComponentWHS-Safety Induction or Risk Assessment. In order to participate in this course, students must complete a compulsory safety induction.
Compulsory Course ComponentIn order to meet course objectives aligned with the students' understanding of, and ability to manipulate and apply the theoretical concepts which form the core of the material expounding during lectures and/or described in assigned readings, students must:
1. must participate in and submit laboratory reports for the established minimum requirements and obtain a minimum passing grade of 50%; and
2. obtain a minimum passing grade of 40% in the final, end-of-semester examination for the course.
Timetables2014 Course Timetables for CHEM3570