THREE-DIMENSIONAL MODELING

Course objectives

General objectives The Physical Methods in Organic Chemistry and Radiochemistry course aims to provide students with fundamental knowledge of modern chromatographic, spectroscopic and mass spectrometric techniques, commonly used in the study of organic molecules both in the research field and in control laboratories. The course also aims to provide the ability to identify the most suitable chromatographic techniques for solving real problems, and to understand UV, IR, MS and NMR spectra of organic molecules of biotechnological interest. Basic knowledge of nuclear chemistry, preparation and use of radiopharmaceuticals for diagnostic and therapeutic purposes are also provided. At the end of the course, students will acquire the skills to analyse NMR, IR and MS spectra, to derive the structure of unknown compounds from their combined analysis, and to predict the spectroscopic properties of new compounds. Specific objectives 1. Knowledge and understanding The student knows and understands the fundamentals of modern chromatographic techniques: adsorption, partition, thermodynamic aspects, van Deemter equation, composition and morphology of stationary phases, simple structure-retention relationships, solute-stationary phase-mobile phase interaction. The student knows the different elution modes in liquid chromatography (NP, RP, HILIC, PIC-LC, HIC). The student also knows and understands the fundamentals of spectroscopic techniques: matter-radiation interaction, the electromagnetic spectrum, wavelength, frequency, energy content, radiation intensity, absorption, emission, scattering, excited states, quantization. The student knows and understands the theoretical principles and practical applications of IR spectroscopies (harmonic oscillator, anharmonic oscillator, fundamental vibrations, overtone, combination bands, characteristic absorptions of the main functional groups), 1H-NMR and 13C-NMR (nuclei in a magnetic field, resonance, relaxation processes, screen and screen constants, homo- and hetero-nuclear spin-spin coupling, spin systems and Pople notation, Karplus relation). The student knows and understands the main ionization and fragmentation processes underlying the different mass spectrometry techniques; he/she knows the main ion sources and mass analysers suitable for the study of organic molecules and biological macromolecules. He/she is also able to interpret the mass spectrum of model compounds of pharmaceutical and biotechnological interest. The student knows and understands the theoretical principles and practical applications of coupled instrumental techniques (LC-MS), and can understand how the spectral parameters can be influenced by the experimental conditions (physical state of the sample, concentration, solvent, temperature). The student will also be able to determine the decays of unstable isotopes, and the type of radiation emitted, the main radiopharmaceuticals used in diagnostics and therapeutics in relation to the different districts of the organism. 2. Applying knowledge and understanding The student is able to select the most suitable chromatographic technique based on the structure of the compounds to be analysed and is able to describe the process for the choice of stationary phases, mobile phases and detectors. He/she is able to control and optimize the kinetic and thermodynamic parameters of the chromatographic process and is able to apply the acquired knowledge to new problems typical of research contexts and in the workplace. The student is able to interpret IR, NMR, MS spectra of simple pure organic compounds, and is able to choose the spectroscopic technique or the combination of more techniques suitable for the different structural investigations (control of the conversion of functional groups, identification of impurities). The student is able to apply the known instrumental techniques to new problems that may arise in research or work contexts. At the end of the course the student will know the decay mechanisms and the radiation emitted by a radioelement and the main radiopharmaceuticals used in nuclear medicine, both in diagnostics and therapy. 3. Making judgement The student is able to broaden and to extend the knowledge acquired during the Master's Degree course with skills relevant to the pharmaceutical aspects that characterize the Specialist Degree Course. The student will be able to independently select the proper analytical method for a specific analytical problem. He/she will also be able to acquire from databases and understand multispectral data useful for solving typical problems in research and production areas such as synthesis laboratories, quality control of active ingredients labs, laboratories of natural products analysis, as well as analysis of complex mixtures and metabolites. These skills are particularly stimulated and developed by carrying out spectral interpretation exercises during lectures and tutorials.. 4. Communication The student will be able to communicate what he/she has learned in a clear and rigorous manner, both to non-expert talkers and to experts in the field. The student is stimulated to interpersonal communication during lectures and classroom exercises. 5. Learning skills The student will have developed autonomous learning skills related to chromatographic, spectroscopic and spectrometric techniques through the consultation of databases, bibliographic material and scientific literature available online.

Channel 1
ANNA TROIANI Lecturers' profile

Program - Frequency - Exams

Course program
Module 2: Mass Spectrometry and Radiochemistry (3CFU CHIM/03) Introduction to mass spectrometry and analytical chemistry, general aspects. Fundamental parts of a mass spectrometer: ion sources (EI, CI, ESI, API, MALDI), mass analyzers (magnetic and electrostatic sector, quadrupole, ion trap, time of flight). (4 h) The mass spectrum: base peak, molecular and pseudomolecular ion, fragmentation. Ionization and fragmentation processes, primary and secondary processes. Chemical ionization and its possible applications. Nitrogen rule, isotopic multiplets and isotopic distribution. Resolution and determination of molecular weight. (4 h) Main fragmentations and characteristics of functional groups. Nominal mass, monoisotopic mass. Resolution and determination of molecular mass: exact mass, accurate mass. (2 h) Mass spectrometry applied to macromolecules: atmospheric pressure ionization ESI and APCI. Formation of multicharged ions. Determination of the molecular mass from multicharged ions and of the charge number. Determination of the charge state from the distance 12C-13C. (3 h) Sources for ionization of solids: MALDI ionization. Tandem mass spectrometry and collisionally-induced dissociation, fragmentation of amino acids and peptides. Application of mass spectrometry to tissue imaging techniques and to the study of peptides and proteins by means of peptide mass fingerprint. (3 h) Fundamentals of Nuclear Chemistry and Radiochemistry. Atomic number and mass number. Mass defect and binding energy. The stability of nuclei, stability curve and Weizsacker equation. (2 h) Spontaneous processes: b- decay; alpha decay and associated energy; b+ decay; electron capture; gamma emission; internal conversion. Decay law and half-life. Brief notes on the Libby dating method. Interaction of radiation with matter: biological damage. (2 h) Brief notes on nuclear reactions and nuclear synthesis. Reactions induced by protons, deuterons, alpha particles and neutrons. Energy of nuclear reactions. Brief notes on the decay of 238Uraniumon the fission reactions of 235U, on the nuclear fusion reactions. (1 h) Introduction to radiopharmaceuticals for diagnostics and therapy. PET and tracers used. Use of the Technetium generator and drugs containing this radioisotope. Neutron capture therapy and peptide receptor radionuclide therapy (PRRT). (3 h)
Prerequisites
Knowledge of General Chemistry
Books
Suggested textbook for mass spectrometry lessons: 1) Textbook:“Identificazione spettroscopica di composti organici” R.M. Silverstein, F.X. Webster Casa Editrice Ambrosiana 2) E. De Hoffmann, J. Charette, V. Stroobant "Mass Spectrometry Principles and Applications" John Wiley & Sons 3) Alison E. Ashcroft "Ionization Methods in Organic Mass Spectrometry" RSC Suggested textbook for radiochemistry lessons: F. Cacace “Principi di Chimica Nucleare e Radiochimica”.
Teaching mode
The teaching activity is organized in lectures, where the fundamental concepts, the laws and their demonstrations, the connections between the issues are illustrated.
Frequency
attendance at lessons is strongly recommended
Exam mode
The assessment takes place at the end of the course by a written test with open questions, aimed at verifying the general knowledge acquired. Other elements such as the language, the critical capacity, the ability to make connections concur to determine the final vote in its graduality. To pass the exam one needs to achieve a score of at least 18/30. The student must demonstrate that he/she has acquired sufficient knowledge of the topics covered. To achieve a score of 30/30 cum laude, the student must demonstrate an excellent knowledge of all the topics covered during the course, being able to link them in a logical and consistent way.
Lesson mode
The teaching activity is organized in lectures, where the fundamental concepts, the laws and their demonstrations, the connections between the issues are illustrated.
  • Academic year2025/2026
  • CoursePharmaceutical Biotechnology
  • CurriculumSingle curriculum
  • Year1st year
  • Semester1st semester
  • SSDCHIM/03
  • CFU3