ISIS Neutron and Muon Source Data Journal

Principal Component Analysis of Phase Behaviour on the Upgraded TOSCA

Abstract: Principal Component Analysis (PCA) is a powerful chemometric tool for the analysis of multivariate datasets. Capitalising from the recent upgrade of the TOSCA spectrometer, we propose to use PCA for the first time to explore phase behaviour in molecular materials. To this end, we have chosen t-butyl chloride, a globular molecule characterised by a rich phase diagram below room temperature, including a low-temperature ordered phase and two plastic-crystalline phases prior to melting. PCA will enable a quantitative analysis of correlations and differences in the proton-projected vibrational densities of states for these four different phases relative to less-abrupt changes of the INS response with temperature. We envisage that this study will pave the way for the analysis of multi-parametric, high-throughput INS data, now within reach using state-of-the-art chemical neutron spectrometers.

Principal Investigator: Dr Claudia Scatigno
Experimenter: Professor Roberto Senesi
Experimenter: Dr Matteo Zanetti
Experimenter: Professor Giuseppe Gorini
Experimenter: Professor Carla Andreani
Experimenter: Professor Felix Fernandez-Alonso
Experimenter: Dr Svemir Rudic

DOI: 10.5286/ISIS.E.RB1820269

ISIS Experiment Number: RB1820269

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Claudia Scatigno et al; (2018): Principal Component Analysis of Phase Behaviour on the Upgraded TOSCA, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1820269

Data is released under the CC-BY-4.0 license.