Data for "Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectra"

Data for "Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectra"

This repository contains key raw data to accompany the article "Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectra".

This repository contains key raw data to accompany the article "Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectra". The repository includes a complete set of reflectance spectra recorded from the paint samples prepared for this work, plus the optimised structures and electronic density-of-states and band-dispersion curves obtained from complementary modelling studies on the three coloured pigments investigated, viz. alpha-HgS (vermillion), tetragonal Pb3O4 (red lead) and SnPb2O4 (lead-tin yellow). Abstract of the publication: Identification of the techniques employed by artists, e.g. mixing and layering of paints, if used together with information about their colour palette and style, can help to attribute works of art with more confidence. In this study, we show how the pigment composition in binary paint mixtures can be quantified using optical-reflectance spectroscopy, by analysis of the peak features corresponding to colour-transition edges in the first-derivative spectra. This technique is found to be more robust than a number of other spectral-analysis methods, which can suffer due to shifts in the transition edges in mixed paints compared to those observed in spectra of pure ones. Our method also provides a means of distinguishing paint mixtures from layering in some cases. The spectroscopy also shows the presence of multiple electronic transitions, accessible within a narrow energy range, to be a common feature of many coloured pigments, which electronic-structure calculations attribute to shallow band edges. We also demonstrate the successful application of the reflectance-analysis technique to painted areas on a selection of medieval illuminated manuscripts.

Subjects:
Atomic and molecular physics
Chemical measurement
Materials sciences

Cite this dataset as:
Pallipurath, A., Skelton, J., Ricciardi, P., 2016. Data for "Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectra". University of Bath. https://doi.org/10.15125/BATH-00183.

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Data

Reflectance-Spectra.tar.gz
application/x-gzip (2MB)
Creative Commons: Attribution 4.0

GZip-compressed TAR-format archive of reflectance spectra recorded from the paint samples prepared for the referenced publication.

Computational-Modelling.tar.gz
application/x-gzip (589kB)
Creative Commons: Attribution 4.0

GZip-compressed TAR-format archive of the key output from the first-principles modelling work performed for the referenced publication. Includes the optimised structures and the calculated electronic density-of-states and band-dispersion curves.

Access restrictions apply

Creators

Anuradha Pallipurath
National University of Ireland at Galway, University of Cambridge

Jonathan Skelton
University of Bath

Paola Ricciardi
University of Cambridge

Contributors

Stephen Elliott
Project Leader
University of Cambridge

University of Bath
Rights Holder

Documentation

Documentation Files

README.rtf
text/rtf (99kB)
Creative Commons: Attribution 4.0

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
EP/K004956/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Materials Chemistry High End Computing Consortium
EP/L000202/1

Trinity College, University of Cambridge
https://doi.org/10.13039/501100000727

St John's College, University of Cambridge

Publication details

Publication date: 2016
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00183

URL for this record: https://researchdata.bath.ac.uk/id/eprint/183

Related articles

Pallipurath, A. R., Skelton, J. M., Ricciardi, P. and Elliott, S. R., 2016. Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectra. Talanta, 154, pp.63-72. Available from: https://doi.org/10.1016/j.talanta.2016.03.052.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Jonathan Skelton

Departments:

Faculty of Science
Chemistry