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Applied Spectroscopy

Title
Applied Spectroscopy
Semester
E2024
Master programme in
Chemical Biology
Type of activity

Course

Teaching language
English
Study regulation

Read about the Master Programme and find the Study Regulations at ruc.dk

Læs mere om uddannelsen og find din studieordning på ruc.dk

REGISTRATION AND STUDY ADMINISTRATIVE
Registration

Sign up for study activities at stads selvbetjeningwithin the announced registration period, as you can see on the Studyadministration homepage.

When signing up for study activities, please be aware of potential conflicts between study activities or exam dates.

The planning of activities at Roskilde University is based on the recommended study programs which do not overlap. However, if you choose optional courses and/or study plans that goes beyond the recommended study programs, an overlap of lectures or exam dates may occur depending on which courses you choose.

Number of participants
ECTS
5
Responsible for the activity
Torben Lund (tlund@ruc.dk)
William Goldring (goldring@ruc.dk)
Head of study
Frederik Diness (diness@ruc.dk)
Teachers
Study administration
INM Registration & Exams (inm-exams@ruc.dk)
Exam code(s)
U60043
ACADEMIC CONTENT
Overall objective

Spectroscopic methods play an important role in the analysis and identification of molecules and their structures. Nuclear Magnetic Resonance (NMR), Infra-red spectroscopy (IR) and mass spectrometry (MS) are used to characterize a diverse range of molecules, many of which are derived from a wide variety of sources or used in numerous applications. Some examples include molecules isolated from Nature (plants, animals and other biological sources) that possess important biological activity, or molecules involved in the discovery and development of medicines, such as the products of organic chemistry reactions. The central theme of the course is the application of spectroscopic techniques for the structural analysis and identification of organic and bioorganic molecules including macromolecules. During lectures, the students will be acquainted with the theory behind each method, including one- and two-dimensional proton and carbon Nuclear Magnetic Resonance (NMR) spectroscopy and electron and electrospray ionization mass spectrometry (EI- and ESI-MS). Throughout the course, problem solving exercises and worked examples discussed in class will demonstrate and illustrate approaches employed for the analysis and interpretation of different types of spectral data, which are used to reveal detailed structural information, and ultimately facilitate the identification or characterization of known and unknown molecules of varying degrees of complexity. Applied Spectroscopy students will therefore analyze and discuss spectra recorded for a number of organic molecules, with an emphasis on the interpretation of the data. This will enhance an understanding of the theory and concepts described, and reveal the power of the spectroscopic methods when used in combination.

Detailed description of content

Aspects of the following topics will be discussed throughout the course, or represent relevant background reading* to the course:

Infra-red spectroscopy (Ch. 2)* Mass spectrometry: (Chs. 3 and 4) Basic NMR Concepts (Ch. 5)* Carbon-13 Spectra and other Nuclei (Ch. 6) Spin-Spin Coupling (Ch. 7) Advanced Techniques in 1D NMR (Ch. 8 / Ch. 6) Advanced Techniques in 2D NMR (Ch. 9 / Ch. 7) ** Chapters in Simpson text.

Detailed Teaching Objectives and Learning Outcomes

After successful completion of the course the student will be able to demonstrate and apply:

Knowledge of

  • Fundamental NMR and MS theory, together with the concepts of wavenumber, chemical shift and coupling, and fragmentation.

  • The typical position and pattern of NMR absorptions, and MS fragmentation, in relation to compound structure and the influence of functional groups.

  • Advanced methods and applications for the determination of molecular structure.

  • The factors that influence wavenumber, chemical shift and coupling patterns, and fragmentation.

Skills in

  • Interpreting and analyzing NMR and mass spectra for the identification of functional groups, fragments, stereochemistry, bonding arrangement and overall structures in organic molecules.

  • Translating between molecular structure and spectroscopic output.

  • Choosing and implementing optimal spectroscopic techniques for molecular structure identification.

  • Solving moderate to complex structure identification problems.

  • Solving unfamiliar problems through the application of skills and strategies in problem-solving and independent learning.

Learning outcomes:

  • describe and apply fundamental NMR and MS theory, together with the concepts of chemical shift and coupling, and fragmentation, respectively.

  • identify and interpret the typical position and pattern of NMR absorptions, and MS fragmentation, in relation to compound structure and the influence of functional groups.

  • describe the factors that influence wavenumber, chemical shift and coupling patterns, and fragmentation.

  • examine an organic molecule and predict the chemical shift and splitting pattern of a given proton or carbon atom.

  • employ advanced methods and applications for the determination of molecular structure.

  • interpret a spectrum, or combine information from a set of spectra, to confirm or identify moderately complex known and unknown organic structures.

Course material and Reading list

Textbooks:

D. L. Pavia, G. M. Lampman, et al., Introduction to Spectroscopy, 5th Ed., Cengage Learning, 2015.

J. H. Simpson, Organic Structure Determination Using 2-D NMR Spectroscopy: A Problem-Based Approach, 2nd Ed., Academic Press, 2012. Chapters 6 and 7, together with part of the problem chapters 11-16. https://doi.org/10.1016/C2010-0-65520-9 (use RUC login)

Selected text: H. Friebolin, Basic One- and Two-Dimensional NMR Spectroscopy, VCH, 1991. Selected sections of chapters 8-10.

Other materials:

Powerpoint slides and problems will be posted on Moodle during the course.

Overall plan and expected work effort

5 ECTS corresponds to 135 hours of work

The work load for the student:

Contact time:

  • Lectures, workshops and training: 48 hours

Study and preparation time:

  • Reading and self-revision problems: 20 hours

  • Theoretical problem preparation: 20 hours

  • Reading time: 20 hours

  • Revision and exam preparation: 27 hours

Total 135 hours

Format
Evaluation and feedback

The course includes formative evaluation based on dialogue between the students and the teacher(s).

Students are expected to provide constructive critique, feedback and viewpoints during the course if it is needed for the course to have better quality. Every other year at the end of the course, there will also be an evaluation through a questionnaire in SurveyXact. The Study Board will handle all evaluations along with any comments from the course responsible teacher.

Furthermore, students can, in accordance with RUCs ‘feel free to state your views’ strategy through their representatives at the study board, send evaluations, comments or insights form the course to the study board during or after the course.

Programme

The course is organized around a combination of lectures (powerpoint, boardwork, and discussion), problem solving workshops and instrument training and operation. See study.ruc.dk for a detailed course calendar, and the course page on Moodle for a schedule, course description and other documents, together with lecture notes and problem solving questions.

Each lecture section is followed by a problem-solving workshop, organized according to the course schedule on Moodle. Questions associated with a particular lecture section are found at the end of each set of lecture notes or are selected from a past exams document.

Students are expected to complete or attempt the problem solving questions associated with a particular workshop, before it takes place, and be prepared to present their solutions, in whole or in part, during the workshop.

ASSESSMENT
Overall learning outcomes

After successful completion of the course the student will be able to:

  • describe and apply fundamental NMR and MS theory, together with the concepts of chemical shift and coupling, and fragmentation, respectively

  • identify and interpret the typical position and pattern of NMR absorptions, and MS fragmentation, in relation to compound structure and the influence of functional groups

  • employ advanced methods and applications for the determination of molecular structure

  • interpret and analyze NMR and mass spectra for the identification of functional groups, fragments, stereochemistry, bonding arrangement and overall structure in organic molecules, together with biological molecules in pure form and as a part of mixtures

  • solve moderate to complex structure identification problems

  • solve unfamiliar problems through the application of skills and strategies in problem-solving and independent learning

  • describe the factors that influence wavenumber, chemical shift and coupling patterns, and fragmentation

  • examine an organic molecule and predict the chemical shift and splitting pattern of a given proton or carbon atom

  • interpret a spectrum, or combine information from a set of spectra, to confirm or identify moderately complex known and unknown organic structures

  • choose optimal spectroscopic techniques for molecular structure identification

  • translate between molecular structure and spectroscopic output

Form of examination

Individual written portfolio and oral exam

The character limit of the portfolio is 2,400-24,000 characters, including spaces. Examples of written products are exercise responses, talking points for presentations, written feedback, reflections, written assignments. The preparation of the products may be subject to time limits.
The character limits include the cover, table of contents, bibliography, figures and other illustrations, but exclude appendices.

Time allowed for the exam including time used for assessment: 20 minutes.
The assessment is an overall assessment of the written product(s) and the subsequent oral examination.

Permitted support and preparation materials for the oral exam: Personal notes, own reports and assignments.

Assessment: 7-point grading scale
Moderation: Internal co-assessor
Form of Re-examination
Samme som ordinær eksamen / same form as ordinary exam
Type of examination in special cases
Examination and assessment criteria

The portfolio consists of a set of recorded spectra of an unknown compound and a written report of the data for each, organised into tables, and including a detailed analysis and assignment of the signals.

The portfolio concludes with a solution to the identity of the unknown compound, including its structure and a discussion of functional groups and sub-structures derived from the analysis of the data.

Oral examination: the student will start with a summary of the findings of the portfolio followed by questions by the examiners.

Assesment criteria: It will be assessed to which degree the student

  • Is able to interpret and analyse IR, NMR and mass spectra for the identification of functional groups, fragments and structures in organic molecules.

  • Demonstrate the ability to solve structure identification problems.

  • Understands the factors that influence wavenumber, chemical shift and coupling patterns, and fragmentation.

  • Is able to examine an organic molecule and predict the chemical shift and splitting pattern of a given proton or carbon atom.

  • Employs advanced methods and applications for the determination of molecular structure.

  • Applies problem based skills, methods and strategies to solve unfamiliar problems.

  • Interprets a spectrum, or combines information from a set of spectra, to confirm or identify moderate to complex unknown organic structures.

  • Chooses optimal spectroscopic techniques for molecular structure identification.

Oral examination: all the above and:

  • Presents and defends analysis and interpretation of the data

Whether the performance meets all formal requirements in regards to both written and oral exam

Exam code(s)
Exam code(s) : U60043
Last changed 05/04/2024

lecture list:

Show lessons for Subclass: 1 Find calendar (1) PDF for print (1)

Monday 21-10-2024 12:15 - 21-10-2024 14:00 in week 43
Applied Spectroscopy (CB)

Wednesday 23-10-2024 14:15 - 23-10-2024 16:00 in week 43
Applied Spectroscopy (CB)

Thursday 24-10-2024 08:15 - 24-10-2024 10:00 in week 43
Applied Spectroscopy (CB)

Monday 28-10-2024 12:15 - 28-10-2024 14:00 in week 44
Applied Spectroscopy (CB)

Wednesday 30-10-2024 14:15 - 30-10-2024 16:00 in week 44
Applied Spectroscopy (CB)

Thursday 31-10-2024 14:15 - 31-10-2024 16:00 in week 44
Applied Spectroscopy (CB)

Monday 04-11-2024 12:15 - 04-11-2024 14:00 in week 45
Applied Spectroscopy (CB)

Wednesday 06-11-2024 14:15 - 06-11-2024 16:00 in week 45
Applied Spectroscopy (CB)

Thursday 07-11-2024 14:15 - 07-11-2024 16:00 in week 45
Applied Spectroscopy (CB)

Monday 11-11-2024 12:15 - 11-11-2024 14:00 in week 46
Applied Spectroscopy (CB)

Wednesday 13-11-2024 14:15 - 13-11-2024 16:00 in week 46
Applied Spectroscopy (CB)

Thursday 14-11-2024 08:15 - 14-11-2024 10:00 in week 46
Applied Spectroscopy (CB)

Monday 18-11-2024 12:15 - 18-11-2024 14:00 in week 47
Applied Spectroscopy (CB)

Wednesday 20-11-2024 14:15 - 20-11-2024 16:00 in week 47
Applied Spectroscopy (CB)

Thursday 21-11-2024 14:15 - 21-11-2024 16:00 in week 47
Applied Spectroscopy (CB)

Monday 25-11-2024 12:15 - 25-11-2024 14:00 in week 48
Applied Spectroscopy (CB)

Wednesday 27-11-2024 14:15 - 27-11-2024 16:00 in week 48
Applied Spectroscopy (CB)

Thursday 28-11-2024 14:15 - 28-11-2024 16:00 in week 48
Applied Spectroscopy (CB)

Monday 02-12-2024 12:15 - 02-12-2024 14:00 in week 49
Applied Spectroscopy (CB)

Wednesday 04-12-2024 14:15 - 04-12-2024 16:00 in week 49
Applied Spectroscopy (CB)

Thursday 05-12-2024 14:15 - 05-12-2024 16:00 in week 49
Applied Spectroscopy (CB)

Monday 09-12-2024 12:15 - 09-12-2024 14:00 in week 50
Applied Spectroscopy (CB)

Wednesday 11-12-2024 14:15 - 11-12-2024 16:00 in week 50
Applied Spectroscopy (CB)

Thursday 12-12-2024 14:15 - 12-12-2024 16:00 in week 50
Applied Spectroscopy (CB)

Tuesday 17-12-2024 10:00 - 17-12-2024 10:00 in week 51
Applied Spectroscopy - Hand-in of portfolio (exam) (CB)

Friday 10-01-2025 08:15 - 10-01-2025 16:00 in week 02
Applied Spectroscopy - Exam (CB)

Friday 31-01-2025 10:00 - 31-01-2025 10:00 in week 05
Applied Spectroscopy - Hand-in of portfolio (reexam) (CB)

Tuesday 18-02-2025 08:15 - 18-02-2025 16:00 in week 08
Applied Spectroscopy - Reexam (CB)