Software & Computing Projects

Diamond is looking for an enthusiastic student to develop public engagement activities for a range of visitors, using its new Visible Synchrotron (ViSR) beamline.

This placement is to develop different activities for visitors of different age ranges and experiences, from VIP visitors through to schools and universities. These activities are to cover the range from short visits of a few minutes at a time, to longer visits of up to a day, making measurements of the visible light using basic optical instruments.

The X-Ray Photoemission Electron Microscope (X-PEEM) on I06 beamline at Diamond Light Source is a world leading facility to study magnetic, chemical and structural properties of materials at the nanometre scale.

The student will design and realise an automated system that will take an high resolution optical image of the full sample before the insertion in the microscope and a software that will move the motorised stage of the microscope on the selected region of the sample at the touch of a click. The software will also allow collating non-contiguous images to form a wider view of the surface.

Jupyter Notebooks are becoming a standard for data analysis and dissemination of results and methods.

The aim of this project is to:

Develop the interactive tools available in Jupyter (e.g. holoviews, ipywidgets) to improve how users interact with and process their data.

Develop the analysis tools for merging and analyzing this experiment data, in particular to compare and merge datasets from two different experiments.

XChem is a fragment screening facility that uses X-rays to identify fragments binding to proteins of high biological relevance (cancer treatment, bacteria resistance, infection diseases etc.). However, there is no systematic approach for the transformation of these early and weak fragments to drug-like compounds. We believe that it is necessary to get a better understanding of ligand-protein interactions which will lead to the rapid design and production of more potent compounds.

In this summer project, the student will optimise a novel/key chemical reaction so that it can be used to routinely synthesise hundreds of products. The focus will be on robust and scalable conditions that yield compounds in 30-40mg quantities.

The project consists in the characterization of a wavelength dispersive spectrometer recently built on B18 beamline based on a graphite-coated curved crystal and position sensitive detector in Von Hamos geometry.

The aim is to investigate how different parameters associated to crystal, sample and X-ray source affect the energy resolution in one shot X-ray Emission (XES) and resonant X-ray absorption (XAS) data.

X-ray crystallography is used in some of the most exciting research at Diamond. The ways viruses attack cells, the functions of proteins in the body, and the states of materials deep inside the earth are all determined using this technique.

In this project you will learn the basics of crystallography by studying a simple but still interesting and useful example, namely quartz.

To develop these into working concepts, a software package is being written for calculating the X-ray scattering power of quartz crystals. You will assist the development of this software and produce a user-friendly web-based application for it. 

In protein crystallography, X-ray diffraction data is recorded on a sequence of 2D images which is subsequently analysed to determine the structure of the protein of interest.

The project will seek to classify individual X-ray diffraction datasets according to a number of classifiers using machine learning that give information to software developers about the interesting aspects of the datasets from a data processing perspective.

The goal of the project is to create a software tool that besides identifying cases with pathologies and classifying them also allows developers to easily query the database to retrieve datasets with the desired features.