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Detecting and Localizing Differences in Functional Time Series Dynamics: A Case Study in Molecular Biophysics


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Authors

Tavakoli, S 
Panaretos, VM 

Abstract

© 2016 The Author(s). Association of American Geographers © Shahin Tavakoli and Victor Panaretos. Motivated by the problem of inferring the molecular dynamics of DNA in solution, and linking them with its base-pair composition, we consider the problem of comparing the dynamics of functional time series (FTS), and of localizing any inferred differences in frequency and along curvelength. The approach we take is one of Fourier analysis, where the complete second-order structure of the FTS is encoded by its spectral density operator, indexed by frequency and curvelength. The comparison is broken down to a hierarchy of stages: at a global level, we compare the spectral density operators of the two FTS, across frequencies and curvelength, based on a Hilbert–Schmidt criterion; then, we localize any differences to specific frequencies; and, finally, we further localize any differences along the length of the random curves, that is, in physical space. A hierarchical multiple testing approach guarantees control of the averaged false discovery rate over the selected frequencies. In this sense, we are able to attribute any differences to distinct dynamic (frequency) and spatial (curvelength) contributions. Our approach is presented and illustrated by means of a case study in molecular biophysics: how can one use molecular dynamics simulations of short strands of DNA to infer their temporal dynamics at the scaling limit, and probe whether these depend on the sequence encoded in these strands? Supplementary materials for this article are available online.

Description

Keywords

DNA minicircle, Functional data, Inverse problem, Multiple comparisons

Journal Title

Journal of the American Statistical Association

Conference Name

Journal ISSN

0162-1459
1537-274X

Volume Title

111

Publisher

Informa UK Limited
Sponsorship
Engineering and Physical Sciences Research Council (EP/K021672/2)
ST was partially supported by the EPSRC grant EP/K021672/2. This research was supported by a European Research Council (ERC) Starting Grant Award to Victor M. Panaretos. We gratefully acknowledge Dr. Jonathan S. Mitchell and Professor John H. Maddocks for kindly sharing their Molecular Dynamics dataset with us and for providing us with the description of the MD protocol, as given in the Supplementary Material.