NDLI: Impact of distributions on the archetypes and prototypes in heterogeneous nanoparticle ensembles

Content Provider	Royal Society of Chemistry (RSC)
Author	Barnard, Amanda S. Fernandez, Michael Wilson, Hugh F.
Copyright Year	2017
Abstract	The magnitude and complexity of the structural and functional data available on nanomaterials requires data analytics, statistical analysis and information technology to drive discovery. We demonstrate that multivariate statistical analysis can recognise the sets of truly significant nanostructures and their most relevant properties in heterogeneous ensembles with different probability distributions. The prototypical and archetypal nanostructures of five virtual ensembles of Si quantum dots (SiQDs) with Boltzmann, frequency, normal, Poisson and random distributions are identified using clustering and archetypal analysis, where we find that their diversity is defined by size and shape, regardless of the type of distribution. At the complex hull of the SiQD ensembles, simple configuration archetypes can efficiently describe a large number of SiQDs, whereas more complex shapes are needed to represent the average ordering of the ensembles. This approach provides a route towards the characterisation of computationally intractable virtual nanomaterial spaces, which can convert big data into smart data, and significantly reduce the workload to simulate experimentally relevant virtual samples.
Starting Page	832
Ending Page	843
Page Count	12
File Format	HTM / HTML PDF
ISSN	20403364
Volume Number	9
Issue Number	2
Journal	Nanoscale
DOI	10.1039/c6nr07102c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Poisson Nanomaterials Big data Poisson distribution
Content Type	Text
Resource Type	Article
Subject	Nanoscience and Nanotechnology

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1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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