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Semester 1

Data-driven chemistry (CHEM08031)







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Delivery Session Year



Course Summary

A lecture course providing an introduction to processing and analysing chemistry-derived datasets using computer programming. The course comprises of an introduction to the Python scripting language and its applications within chemistry, including topics such as classifying data, performing statistical analyses, 3D visualisation and curve fitting. This workshop-based course will be based around chemically-relevant problems.

Course Description

This course will provide training in the aspects of computer programming necessary for the repeated, reproducible analysis of chemical data. It will provide the student with skills widely used by chemistry graduates, both in industrial and academic settings. The focus of the course is not to teach programming per se, but rather to use programming to solve complex problems. By meeting the learning outcomes, students will have acquired skills useful across a wide range of chemical disciplines, and applicable throughout their degree.The course will be delivered through ten workshops (30 hours total). Each three-hour workshop will involve a blended mixture of background information and hands-on programming tasks, focussed around a specific chemical topic. Such topics will include classification of data from the periodic table, visualisation and numerical analysis of experimental data, and manipulation and geometrical analysis of chemical structures. Students will be expected to complete additional problems outside of the timetabled workshops, extending their knowledge of the methods and providing formative feedback. Weekly assignments related to the workshop content will assess the student s achievement in relation to the learning outcomes, while a final mini project will draw together the different course topics in a single assessed problem-solving exercise.

Assessment Information

Written Exam 0%, Coursework 100%, Practical Exam 0%

Additional Assessment Information

The course will be continuously assessed through 100% coursework. This will comprise a mixture of quizzes and online coding assignments during the course, and a problem-based coding project at the end. Formative assessment will be incorporated throughout the course materials as self-tests.

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