Unit DIGITAL INNOVATION IN CHEMISTRY FOR RESEARCH AND ENTERPRISES
- Course
- Chemical sciences
- Study-unit Code
- A004653
- Curriculum
- In all curricula
- Teacher
- Gabriele Cruciani
- Teachers
-
- Gabriele Cruciani
- Jenny Desantis (Codocenza)
- Hours
- 39 ore - Gabriele Cruciani
- 8 ore (Codocenza) - Jenny Desantis
- CFU
- 6
- Course Regulation
- Coorte 2024
- Offered
- 2024/25
- Learning activities
- Caratterizzante
- Area
- Discipline chimiche organiche
- Academic discipline
- CHIM/06
- Type of study-unit
- Obbligatorio (Required)
- Type of learning activities
- Attività formativa monodisciplinare
- Language of instruction
- Italian
- Contents
- modern chemistry is the backbone of our society, but is also considered an important contribution to global environmental pollution and the climatic crisis. The transition to a sustainable future requires a radical transformation of the way in which chemical processes are designed and used. This requires innovation on the use of data, an increased flexibility and transparency of flows of chemical information and an increased sustainability of the processes starting from molecular design up to the problems that face the complexity of the interactions between chemistry and human health and the environment . The course will show how an efficient reduction in research and development costs is possible through an appropriate digitization and intelligent use of experimental data. Simulation techniques will be reported to identify chemical compounds and provide for their environmental impact.
- Reference texts
- Teaching material of the course is provided directly by Lecturer in electronic form as pdf. For further material please contact the lecturers.
- Educational objectives
- The primary objective of the course is to provide students with the conceptual foundations to help design or use digitalization products in chemical applications, including industrial ones. Furthermore, since potential applications in spectroscopy, mass spectrometry and organic synthesis will also be discussed, the student will have the opportunity to consolidate and deepen these topics. Laboratory activities will support the learning process.
At the end of the course the student should be able to understand the main digitalization strategies in the chemical field, and to acquire the know-how to design and use strategies aimed at optimizing processes, using databases, and reverse design - Prerequisites
- Basic knowledge in general and organic chemistry, basic information technology skills
- Teaching methods
- This course includes laboratory exercises and is organized as follows:
-Lectures in the classroom on all topics of the course lasting 2 hours each.
- Laboratory experiences both demonstrative and in groups.
-Ongoing evaluation of the students' level of learning through collegial resolution of case studies. This activity is a form of exam training. - Other information
- Gabriele Cruciani: gabriele.cruciani@unipg.it
- Learning verification modality
- The exam includes a written and an oral test. The first consists of answering in an open form to a question aimed at solving a real problem with the tools provided during the course, and a laboratory question on the production of experimental NMR and LC-MS/MS data (including the reading of a spectrum ). The second involves a discussion lasting approximately 30 minutes aimed at ascertaining the student's ability to describe and apply the concepts acquired.
- Extended program
- • Definition and importance of digital innovation in chemistry
• History and development of computational chemistry
• Molecular and quantum mechanics in chemistry
• Molecular dynamics
• Introduction to Big Data and Machine Learning
• Machine learning applications in the forecast of molecular properties
• Common Machine Learning algorithms (regression, neural networks)
• Robotics in the laboratory and automated chemistry
• Process instrumentation and control via IA
• Molecular visualization techniques and data representation
• 3D viewing software tools (Pymol, Chimera, Sybyl)
• Data analysis and interactive graphics
• Production, digitization and use of spectral data (LC-MS, NMR)
• Application of digitized spectral data for advanced research and high-throughput
• Discussion on future trends in digital innovation in chemistry
• Application of innovative techniques in current research and development projects
• Integration of various technologies to face research projects