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Nat Commun. 2016 Oct 3;7:12922. doi: 10.1038/ncomms12922.

Unsupervised vector-based classification of single-molecule charge transport data.

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Department of Chemistry, Imperial College London, Imperial College Road, London SW7 2AZ, UK.
Institute for Cognitive Neuroscience, University College London, Alexandra House, 17-19 Queen Square, London WC1N 3AR, UK.


The stochastic nature of single-molecule charge transport measurements requires collection of large data sets to capture the full complexity of a molecular system. Data analysis is then guided by certain expectations, for example, a plateau feature in the tunnelling current distance trace, and the molecular conductance extracted from suitable histogram analysis. However, differences in molecular conformation or electrode contact geometry, the number of molecules in the junction or dynamic effects may lead to very different molecular signatures. Since their manifestation is a priori unknown, an unsupervised classification algorithm, making no prior assumptions regarding the data is clearly desirable. Here we present such an approach based on multivariate pattern analysis and apply it to simulated and experimental single-molecule charge transport data. We demonstrate how different event shapes are clearly separated using this algorithm and how statistics about different event classes can be extracted, when conventional methods of analysis fail.

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