The completion of the set of activities related to seminars and supervised projects by the students is fundamental to successfully overcome the subject. In the seminary classes we will mainly work on solving problems. The problems and the calendar of classes in which these problems will be solved will be available to the students in the virtual classroom of the subject. Students should try to solve them autonomously, delivering the solution in the virtual classroom in advance of the classes. Subsequently, the solutions will be analyzed in the classes. The seminars will also propose brief exercises to be solved at the moment, which will serve to focus on the topics discussed and which will be taken into account in the evaluation.

It is recommended that students use the recommended bibliography. The faculty will advise the sections of each book that are most appropriate for each topic. In case of finding difficulties, students can raise their doubts both in the classes and in the tutorials.

Learning outcomes	Study programme competences
Be able to propose a molecular structure of both organic and inorganic Compostos by using spectroscopic techniques or mass spectrometry techniques.	AC1 AC2 AC3 AC7 AC8 AC9	BC1 BC2 BC4 BC5 BC10 BC11	CC1 CC2 CC3 CC4
Be able to identify in a mass spectrum the base peak, molecular ion (main peak and isotope peaks) and some peak fragmentations. Be able to identify acronyms in the different ionization techniques. Be able to manually determine isotopic compositions of molecules using isotopomers and isotopologues. Be able to identify common elements such S, Cl, Br based on isotopic patterns. Be able to estimate the maximum number of carbons based on the M+1 peak Be able to get possible molecular formulaes for a given mass using de rule of 13. Be able to use the nitrogen rule in the number of possible formulas. Be able to determine the degree of unsaturation from an empirical formula (DBE) Be able to interpret NMR magnetization through pulse sequences. Be able to interpret basic concepts as relaxation processes in NMR. Be able to describe or outline basic experiment by NMR pulses and NMR acquisition parameters (SI, O1, SW, AQ, DW, FIDRES, P1, D1 ...). Be able to interpret type of NMR data such absorption and dispersion. Be able to distinguish NMR in time scale (FID) and NMR frequency scale (NMR spectrum) and to describe the Fourier Transformation in NMR. Be able to describe the basic work-up of two-dimensional NMR experiments. Be able to identify molecular fragments by using an heteronuclear experiments (HSQC / HMQC). Use of the DEPT-135 Edited HSQC experiment. Be able to gather information from NOE experiments. Use of essential difractometric techniques for a X-RAy single crystal experiments in the structural determination of small molecules.	AC8	BC1 BC2 BC4 BC7

Topic	Sub-topic
1. The mass spectrometry	Basic principles. Ionization methods: ESI, APCI, MALDI Isotopic patterns High resolution mass spectrometry. Fragmentation in mass spectrometry
2. Monodimensional NMR experiments. Heteronuclear NMR spectroscopy.	Selective irradiation experiments, 1D-NOE and 1D-TOCSY. Edited heteronuclear experiments: INEPT and DEPT. Aplications in stereochemistry problems Other nuclei: N-15 and F-19 NMR
3. Bidimensional NMR experiments.	Heteronuclear correlation experiments. HSQC and HMBC 2D-NMR experiments: COSY basic principles; TOCSY NOE experiments. NOESY and ROESY Heteronuclear 2D-experiments
4.- Monocrystal X-Ray difraction	Basic concepts. Resolution methods and refinament of the structural models: examples. Criterios de calidad del modelo. Compuational tools for calculation and representation for structures.

Methodologies / tests	Competencies	Ordinary class hours	Student’s personal work hours	Total hours
Seminar	A2 A3 A7 A8 A9 B2 B4 B5 B7 B11 C1 C3 C4	12	30	42
Supervised projects	A8 B1 B7 B10 C2 C3 C4	1	4	5
Mixed objective/subjective test	A1 A8 B7 B10	1	7	8
Guest lecture / keynote speech	A1 A8 B1 B11 C1	9	9	18

Personalized attention		2	0	2

(*)The information in the planning table is for guidance only and does not take into account the heterogeneity of the students.

Methodologies	Description
Seminar	It is proposed to carry out 12 sessions of seminars-problems of small groups where the students will solve sets of proposed problems presented by the teacher in handouts. The students will have in advance the problem on the moodle platform, in that form student will individuially elaborate the answers before the classes. Seminars will be used also for the resolution of doubts theoretical explanations. Attendance is mandatory.
Supervised projects	This monitored activity will be directed in solving exercises, clarification of doubts about the theory or practice, readings or other proposed tasks, as well as presentations, discussions or comments made individually by students or in small groups. In many cases teachers will require from students writen answers in advance. Attendance at these classes is mandatory.
Mixed objective/subjective test	Final test will contribute to the assessment of the level of knowledge and skills acquired by students.
Guest lecture / keynote speech	In these large group sessions the theoretical contents along with relevant illustrative examples are developed. The students will have the material to be taught in advance, before conducting the activity. The active participation of students will be encouraged.

Methodologies	Competencies	Description	Qualification
Supervised projects	A8 B1 B7 B10 C2 C3 C4	The continuous grading of the student will be assessed through questions and problems, in addition to the attendance and participation in the class.	20
Mixed objective/subjective test	A1 A8 B7 B10	Exame escrito con exercicios integrados das diferentes técnicas de RMN, masas e RX expliacadas nas clases presenciais.	55
Seminar	A2 A3 A7 A8 A9 B2 B4 B5 B7 B11 C1 C3 C4	Resolution of problems, practical cases and presentations that will be delivered to the student previously. The explanations and examples explained in the class will be followed.	25

Assessment comments
The completion of the set of activities related to seminars and supervised projects by the students is fundamental to successfully overcome the subject. In the seminary classes we will mainly work on solving problems. The problems and the calendar of classes in which these problems will be solved will be available to the students in the virtual classroom of the subject. Students should try to solve them autonomously, delivering the solution in the virtual classroom in advance of the classes. Subsequently, the solutions will be analyzed in the classes. The seminars will also propose brief exercises to be solved at the moment, which will serve to focus on the topics discussed and which will be taken into account in the evaluation. It is recommended that students use the recommended bibliography. The faculty will advise the sections of each book that are most appropriate for each topic. In case of finding difficulties, students can raise their doubts both in the classes and in the tutorials.

Basic	Clegg, William (1998). Crystal Structure Determination. Oxford University Press Gross, J. H. (2004). Mass Spectrometry. Springer Günther, H. (1995). NMR Spectroscopy, Basic principles, concepts, and applications in Chemistry. 2nd Ed. John Wiley Crews, P, Rodríguez, J., Jaspers, M. (2010). Organic Structure Analysis. 2nd Ed. Oxord University Press; New York Lifshin, Eric (1999). X-ray Characterization of Materials. Wiley-VCH

Complementary	Glusker, Jenny P. and Trueblood, Kenneth N. (1985). Crystal Structure Analysis, a Primer. Oxford University Press, (2 ed.) Donald E. Sands (1988). Introducción a la cristalografia. Ed. Reverté Hesse, M. (1995). Métodos Espectroscópicos en Química Orgánica. Madrid, Síntesis Smart, Lesley and Moore, Elaine A. (2012). Solid state chemistry : an introduction. CRC Press, (4 ed.). Silvestein R. M.; Webster, F. X., Kiemle, D. J. (2005). Spectrometric Identification of Organic Compounds. 7th Ed. Wiley