University Courses
Univ.-Prof. Dr. Christopher A. Mayhew
Type/Hours: ECTS-AP: 2,5
Mode of repetition: semestral
Language of instruction: English
Learning Outcome:
To introduce the fundamental science of ion-molecule chemistry that underpins chemical ionisation mass spectrometry
To provide the framework needed for gaining a knowledge and an in-depth understanding of ion-molecule reactions for later development and use in a second course dealing with ion-molecule chemistry and gas-phase analytical chemistry: Applications of Chemical Ionisation Mass Spectrometry (748003), a 5 ECTS course that includes lectures and major practical studies. (Successful completion of 748002 is a prerequisite for undertaking 748003.)
To link the spectroscopic information received from interstellar space to the development of laboratory based chemical ionisation mass spectrometers for investigations to explain the interstellar chemistry observed spectroscopically
To provide hands-on-experience of spectroscopic measurements and an understanding of atomic and molecular transitions
Contents:
1. Lecture Material (15 lectures)
Ion-molecule reaction chemistry
- types of ion-molecule reactions
- reaction rate equation
- experimentally determining the reaction rate coefficient
- calculating reaction rate coefficients
- biomolecular ion-molecule reactions
- termolecular reactions
- radiative association processes
- calculating the collisional reaction rate coefficient
Ion-molecule processes and planetary atmospheres
- spectroscopy
- spectroscopic nomenclature (atoms)
- atomic transitions
- forbidden transitions
- regions of the ionosphere
- transmission and reflection of electromagnetic waves ion-molecule processes
Ion-molecule processes and interstellar chemistry
- nebulae (HII regions)
- interstellar clouds
- Maxwell’s laws of electromagnetism
- propagation of electromagnetic radiation through space
- spectroscopic measurements
- rotational spectra and the discovery of molecules in space
- interstellar chemistry – spectroscopic discovery of molecules in space
- Laboratory – creating an HII nebula and determining the ionisation energy of atomic hydrogen
Development of Chemical Ionisation Mass Spectrometric Instrumentation
- Laboratory investigations to explain the spectroscopic discoveries of interstellar space and planetary atmospheres
- Precursor instrumentation to state-of-the-art analytical instruments currently used to detect trace chemical compounds (from parts per trillion by volume)
- Flowing Afterglow Mass Spectrometer
- Selected Ion Flow Tube Mass Spectrometer
- Proton Transfer Reaction-Mass Spectrometer
Fundamentals of Mass Spectrometry
- mass spectra
- definitions and nomenclature
- resolving power
- isotopes
- ion sources
- mass analysers
- ion detectors
2. Practical Work (1 day) - Line spectra: the Balmer Series and its link to nebula
- Learning how to calibrate a spectroscope (use of a helium lamp) coupled to a CCD camera
- Determining the Rydberg constant RH from measurements of the visible spectrum of atomic hydrogen
Methods:
Lectures and Experimental Work (taught in English)
o provide a series of tutorial style lectures drawing together and developing concepts from various disciplines (e.g. chemistry, physics, and biosciences) and different subjects (e.g. quantum mechanics, plasma physics, statistical mechanics, and electromagnetism) to describe ion-molecule processes and their importance in many chemical environments, including planetary atmospheres and interstellar space.
Assessment: written
Literature:
G.A. Eiceman, Z. Karpas, H. H. Hill „Ion Mobility Spectrometry” - ISBN: 9781138199484 (CRC Press 2016), - 444 pages.
A. M. Ellis and C. A. Mayhew “Proton Transfer Reaction Mass Spectrometry: Principles and Applications - ISBN: 978-1-4051-7668-2 (Wiley 2014)” 350 pages.
Univ.-Prof. Dr. Christopher A. Mayhew
Type/Hours: ECTS-AP: 5
Mode of repetition: semestral
Language of instruction: English
Learning Outcome:
To introduce state-of-the-art soft chemical ionisation mass spectrometric (SCIMS) techniques, namely; Proton Transfer Reaction – Time-of-Flight – Mass Spectrometry (PTR-ToF-MS), Selected Ion Flow Tube – Mass Spectrometry (SIFT-MS) and Ion Mobility Spectrometry (IMS)
Compare SCIMS to more standard mass spectrometric analytical techniques including the “gold-standard” of analytical chemistry; namely Gas Chromatography – Mass Spectrometry (GC-MS) – advantages and disadvantages
To provide a framework for gaining a knowledge and an understanding on the use of reagent ions as sensitive and selective analytical probes for use in many areas of analytical chemistry – interdisciplinary and intersectoral perspectives
Comparison of SCIMS to more standard mass spectrometric analytical techniques including the “gold-standard” of analytical chemistry; namely Gas Chromatography – Mass Spectrometry (GC-MS) – advantages and disadvantages
To provide a major practical hands-on research project within the Institute for Breath Research using state-of-the-art PTR-MS instruments – students will become proficient in using PTR-MS and in the analysis of the mass spectrometric data obtained:
- putting the context of the lectures into real-world applications
- gaining experience of working in a research environment (team and independent work)
- gaining skills in the use of using state-of-the-art soft chemical ionisation mass spectrometric and analysis techniques (An Ionicon Analytik GmbH PTR-TOF 6000 X2)
- developing experimental, critical thinking and analytical skills
- gaining experience in writing and presenting scientific reports
Contents:
1. Lecture Material
Analytical performance of a SCIMS instrument-Ions as Sensitive Analytical Probes to the Environment
Accuracy and precision, Sensitivity, Limits of detection, Mass accuracy, Selectivity, Use of ion-molecule reaction rate coefficients to determine compound concentration
Principles of Proton Transfer Reaction Mass Spectrometry
Non-dissociative and dissociative proton transfer, Operational principles, Soft ionisation versus electron impact ionisation, Determining concentrations, Selectivity
Proton Transfer Reaction Mass Spectrometry and the Reduced Electric Field
Residence times, Mean drift velocities, Collisional energies (Wannier equation) and effective temperatures, Sensitivity, Limits of detection
Proton Transfer Reaction Mass Spectrometry: Improving Selectivity and Response Time
Selectivity of PTR-MS – methods employed to improve selectivity, Response Time of Measurements with PTR-MS – changing reagent ions, Latest PTR-MS developments
Selected Ion Flow Tube Mass Spectrometry (SIFT-MS)
Operational principles, Determining absolute rate coefficients, Use in trace gas analysis – commercialisation of SIFT-MS, Advantages and disadvantages of SIFT-MS
Ion Mobility Spectrometry (IMS)–Principles and Methods
Operational principles, Mobility coefficient, Mean drift velocity, Reagent ion peak, IMS spectra, Ionisation sources, IMS-MS, Applications of IMS, Advantages and disadvantages of IMS
Ion Mobility Spectrometry (IMS)-Positive Ion Mode
Reagent ion formation, Applications (CWAs and Drugs)
Ion Mobility Spectrometry (IMS)-Negative Ion Mode
Reagent ion formation, Applications (Explosives), Electron attachment investigations – IMS and swarm measurements
IMS and Improved Selectivity
Dopants, GC-IMS, Collisional Induced Dissociation, High Kinetic Energy Ion Mobility Spectrometry
Soft Chemical Ionisation Mass Spectrometry and Atmospheric Chemistry
The biosphere, Plant studies and influences on the atmosphere, Chamber studies, Emission monitoring, Biomass burning, Airborne and shipborne measurements
Soft Chemical Ionisation Mass Spectrometry and Food Science
Mass spectral fingerprinting, Flavour release and perception, Food classification, Food freshness and ripening
Soft Chemical Ionisation Mass Spectrometry and Homeland Security
Thermal desorption PTR-MS, Explosive detection with PTR-MS
Soft Chemical Ionisation Mass Spectrometry and Health Sciences
Breath analysis, Urine analysis, Skin emanations, Endogenous verses exogenous volatile sources, PTR-MS and breath research, Volatiles and breath tests in clinical practice
Electronic Sensors–Future Directions
Chemical recognition by chemical gas sensors
2. Research Project (5 days)–Applications of PTR-MS to Breath Analysis
Extensive training on the operation of the state-of-the-art PTR-ToF-MS (an Ionicon Analytik GmbH PTR-TOF 6000 X2) and analyses of data.
Measure the breath concentrations (VMRs) of key volatiles in breath, Calculate the breath concentrations and compare to measured values, Investigate temporal changes of breath volatile concentrations (pharmacokinetics)
Methods:
Lectures and Experimental Work (taught in English)
To provide a series of tutorial style lectures drawing together and developing concepts from various disciplines (e.g. chemistry, physics, and biosciences) and different subjects (e.g. quantum mechanics, plasma physics, statistical mechanics, and electromagnetism) to describe the applications of ion-molecule processes for use in gas-phase analytical chemistry.
Assessment: written
Literature:
- G.A. Eiceman, Z. Karpas, H. H. Hill „Ion Mobility Spectrometry” - ISBN: 9781138199484 (CRC Press 2016), - 444 pages.
- A. M. Ellis and C. A. Mayhew “Proton Transfer Reaction Mass Spectrometry: Principles and Applications - ISBN: 978-1-4051-7668-2 (Wiley 2014)” 350 pages.
Requirements:
VO Fundamentals of Chemical Ionisation Mass Spectrometry
Ass.-Prof. Dr.-Ing. Veronika Ruzsanyi
Univ.-Prof. Dr. Christopher A. Mayhew
Type/Hours: ECTS-AP: 1,5
Period: Block
Mode of repetition: annually
Language of instruction: German
Mode of repetition: semestral
Learning Outcome:
Basic understanding of the principles and applications of “Forensic Toxicology” with a special emphasis on techniques and workflows used for the extraction and confirmation of illegal drugs in casework samples.
Contents:
Introduction to “Forensic Toxicology”. Discussion of the principles of state-of-the-art analytical techniques (GC-MS, LC-MS). Analysis of casework samples (seized drugs, human samples). Interpretation of analytical results.
Methods:
Introduction to “Forensic Toxicology” including a detailed discussion of important analytical techniques. Presentation of applications. Practical exercise of drug analysis workflows. Discussion and interpretation of analytical results.
Assessment:
Cooperation, interest and activity during the course, report on practical work and presentation of experimental results.
Literature:
Will be discussed in the first lesion.
Remarks:
Subject to alteration.
Language: German/English
Sven Arne Philipp Schiller, BSc, MSc, PhD.,
Typ/Stunden: PR 5
ECTS-AP: 5
Mode of repetition: annually
Language of instruction: German
Learning Outcome:
The students achieve a profound knowledge about current analytical techniques. They are able to establish analytical methods for selected problems on their own and to interpret analytical data correctly.
Contents:
literature research in order to find a suitable procedure for a given analytical problem, samples selected from the fields of environmental, bio-, food , polymer and industrial analysis, different sample preparations and application of chromatography, spectroscopy, electrochemistry, and hyphenated techniques,data evaluation and comparison of different analytical methods
Methods:
practical lab course in small groups
Assessment:
successful accomplishment of the experimental tasks; final lab journal
Literature:
Harris, Lehrbuch der Quantitativen Analyse, Springer 2002; Skoog, West, Holler, Fundamentals of Analytical Chemistry, Saunders 1992Skoog, Leary, Principles of Instrumental Analysis, Saunders 1992Kellner (HSG) Analytical Chemistry, Wiley 2004Camman, Instrumentelle Analytische Chemie, Spektrum 2001
Remarks:
Registration via LFU:online is obligatory! Comment: conditions for admission according to curriculum apply!
Assistant Prof. Dr. Veronika Ruzsanyi
Typ/Stunden: VO1
ECTS-AP: 1
Mode of repetition: annually
Language of instruction: German
Learning Outcome:
Students achieve a profound knowledge about different measurement principles in sensor technology
Contents:
Basic measurement principles and applications of different types of sensors (electrochemical sensors, different types of gas sensors, biosensors, optical sensors, modern developments such as field effect transistors, sensor arrays, miniaturisation)
Methods: blackboard, transparencies, pc-presentation
Assessment: oral
Literature:
- Brian R. Eggins, Chemical Sensors and Biosensors, Wiley 2002.
- K. Camman (Edt.) Instrumentelle Analytische Chemie, Spektrum 2001
- Harris, Lehrbuch der Quantitativen Analyse, Springer 2002
Remarks:
Start: 2. Half of Semester, Separate Announcement
Registration for the Course obligatory in order to obtain course documents
Assistenz-Prof. Dr. Veronika Ruzsanyi,
Dr. Lorenzo Salvatore Petralia
Typ/Stunden: PR4
ECTS-AP: 5
Wiederholungsturnus: jährlich
Unterrichtssprache: Deutsch
Lernergebnis:
Die Studierenden erwerben grundlegende Kenntnisse der Probenvorbereitung und der Instrumentalanalytik. Die Studierenden sind in der Lage, Messdaten richtig auszuwerten und zu interpretieren. Die Studierenden erwerben fachübergreifende Schlüsselkompetenzen in Teamfähigkeit sowie mündlicher und schriftlicher Kommunikationsfähigkeit.
Inhalt:
Vermittlung von Grundkenntnissen in der Probenvorbereitung und der instrumentellen Analytik, Anwendung der HPLC, GC, Voltammetrie, Extraktionsverfahren, UV/VIS-Spektroskopie, Atomspektroskopie (AAS und FES) zur Analyse von Realproben.
Methoden:
praktischer Kurs im Labor in kleinen Gruppen
Anmerkungen:
verpflichtende Anmeldung über LFU:online!! Anm.: die Zulassungsvoraussetzungen lt. Studienplan müssen erfüllt sein!
Rebecca Anna-Maria Hofer, BSc MSc,
Felix Lackner, MSc
Typ/Stunden: PR4
ECTS-AP: 5
Mode of repetition: annually
Language of instruction: German
Learning Outcome:
The students are taught basic skills in sample preparation, gravimetric analysis and titration. They are able to interpret analytical data correctly. The Students achieve key skills in communication and working together in teams.
Contents:
Fundamental operations and handling of chemicals in analytical chemistry measurement of volume and mass, precipitation, filtration, digestion, ignition) gravimetric and volumetric analysis (neutralization, complex-formation, redox titrations) potentiometric and photometric endpoint detection, conductivity titration) pH- measurement of buffers, statistical evaluation of analytical data
Methods:
practical course in the laboratory
Assessment:
practical, written (or oral) intermediate and final examinations
Literature:
- Jander, Jahr, Maßanalyse, Gruyter 2002
- Mortimer, Basiswissen der Chemie, Thieme Harris, Lehrbuch der Quantitativen Analyse, Springer 2002
- Skoog, West, Holler, Fundamentals of Analytical Chemistry, Saunders 1992
- Vogel's Textbook of Quantitative, Inorganic Analysis, Longman
- Kunze, Schwedt, Grundlagen der qualitative und quantitativen Analyse (Thieme 1996)
- Müller, Quantitativ-Anorganisches Praktikum, Deutsch-Thun Verlag 1992
Remarks:
Registration via LFU:online is obligatory! Comment: conditions for admission according to curriculum apply!
Assistant Prof. Dr. Veronika Ruzsanyi
Typ/Stunden: VO2
ECTS-AP: 2,5
Period: Block
Mode of repetition: annually
Language of instruction: German
Learning Outcome:
To assess and describe the limit values and health hazards of air pollutants.
To carry out sampling techniques and sample preparation for gas analysis, including sample enrichment.
To understand and describe various analysis and detection methods such as gas chromatography, mass spectrometry, ion-molecule reaction in the gas phase, and ion mobility spectrometry, including the use of gas sensors for flue gas analysis, breath gas analysis, food industry, workplace monitoring, toxic gases, explosives, and metabolomics.
Contents:
Air pollutants (origin, limit values, health hazards), sampling techniques, sample preparation, sample enrichment in classical gas analytics, gas chromatography, detection methods, on-line/off-line analytics, mass spectrometry, ion-molecule reaction in the gas phase, ion mobility spectrometry, gas sensors, applications (flue gas analysis, breath gas analysis, food industry, workplace monitoring, toxic gases, explosives, metabolomics).
Methods:
Class with practical examples
Assessment:
written exam
Assoc. Prof. Dr.-Ing. Veronika Ruzsanyi
Anesu Andrew Chawaguta, MSc
Rebecca Anna-Maria Hofer, BSc, MSc
Dr. Lorenzo Salvatore Petralia
Type/Hours: Lab 3
ECTS Credits: 3
Schedule: Block
Frequency: Annual
Language of Instruction: German
Learning Outcome:
Students acquire fundamental knowledge of sample preparation, gravimetric and titrimetric methods, as well as selected instrumental analytical methods related to determinations in the European Pharmacopoeia. Students are able to correctly evaluate and interpret measurement data. Students acquire interdisciplinary key competencies in teamwork as well as oral and written communication skills
Content:
Basic analytical operations (volume measurement, weighing, precipitation, filtration, digestion, ashing), safety and quality control in the analytical laboratory, gravimetric and titrimetric determinations (neutralization, redox titration, complexometry), endpoint detection using color indicators and instrumental methods, statistical evaluation of measurement data
Methods: Practical laboratory exercises
Examination format: Practical work, written midterm and final exams
References:
European Pharmacopoeia
Austrian Pharmacopoeia
Quantitative Analysis, Jander, Jahr, Gruyter 2002
Textbook of Quantitative Analysis, Harris, Springer 2002
Fundamentals of Analytical Chemistry, Skoog, West, Holler, Saunders 1992
Vogel’s Textbook of Quantitative Inorganic Analysis, Longman Müller
Quantitative Inorganic Laboratory, Deutsch-Thun Verlag 1992
Notes:
Registration via LFU-online is absolutely required!
Participation in the internship is not possible without meeting the admission requirements!
Attendance at the preliminary meeting is mandatory!
Subject to change.
Start date:
see schedule
Dr. Lorenzo Salvatore Petralia
Type/Hours: VU 2
ECTS Credits: 2.5
Schedule: Block
Frequency: Annual
Language of Instruction: English
Learning Outcomes:
Students will be able to
- explain the fundamental concepts and technical terminology of machine learning and contextualize their significance within chemical research
- distinguish between the main types of machine learning algorithms (supervised vs. unsupervised learning, regression vs. classification methods, clustering, dimensionality reduction) and evaluate their respective areas of application
- properly process data for ML applications (cleaning, transformation, handling missing values, reshaping) and prepare it for modeling tasks
- evaluate models using appropriate quality metrics (accuracy, precision, recall, confusion matrix, error types) and critically assess their performance
- Identify and avoid typical pitfalls such as overfitting, bias, and data leakage, and implement best-practice approaches in data pipelines
Contents:
- Machine learning concepts and key terminology
- Overview of ML applications in chemical research
- Supervised vs. unsupervised? ... and what algorithms are available?
- Regression or classification? Again, which algorithm does what?
- Clustering methods and dimensionality reduction
- Data manipulation (cleaning, transforming, handling missing values, reshaping, etc.).
- Evaluating model performance: accuracy, precision, recall, confusion matrix, various types of errors
- Best practice tips, data pipelines
- Common pitfalls (overfitting, bias, data leakage)
Start Date: to be announced