Abstract Anomalous-diffusion, the departure of the spreading dynamics of diffusing particles from the traditional law of Brownian-motion, is a signature feature of a large number of complex soft-matter and biological systems. Anomalous-diffusion emerges due to a variety of physical mechanisms, e.g., trapping interactions or the viscoelasticity of the environment. However, sometimes systems dynamics are erroneously claimed to be anomalous, despite the fact that the true motion is Brownian—or vice versa. This ambiguity in establishing whether the dynamics as normal or anomalous can have far-reaching consequences, e.g., in predictions for reaction- or relaxation-laws. Demonstrating that a system exhibits normal- or anomalous-diffusion is highly desirable for a vast host of applications. Here, we present a criterion for anomalous-diffusion based on the method of power-spectral analysis of single trajectories. The robustness of this criterion is studied for trajectories of fractional-Brownian-motion, a ubiquitous stochastic process for the description of anomalous-diffusion, in the presence of two types of measurement errors. In particular, we find that our criterion is very robust for subdiffusion. Various tests on surrogate data in absence or presence of additional positional noise demonstrate the efficacy of this method in practical contexts. Finally, we provide a proof-of-concept based on diverse experiments exhibiting both normal and anomalous-diffusion. 

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Towards a robust criterion of anomalous diffusion

For an effectively one-dimensional, semi-infinite disordered system connected to a reservoir of tracer particles kept at constant concentration, we provide the dynamics of the concentration profile. Technically, we start with the Montroll–Weiss equation of a continuous time random walk with a scale-free waiting time density. From this we pass to a formulation in terms of the fractional diffusion equation for the concentration profile C(x,t) in a semi-infinite space for the boundary condition C(0,t)=C0 , using a subordination approach. From this we deduce the tracer flux and the so-called breakthrough curve (BTC) at a given distance from the tracer source. In particular, BTCs are routinely measured in geophysical contexts but are also of interest in single-particle tracking experiments. For the ‘residual’ BTCs, given by 1−P(x,t) , we demonstrate a long-time power-law behaviour that can be compared conveniently to experimental measurements. For completeness we also derive expressions for the moments in this constant-concentration boundary condition.

Modelling anomalous diffusion in semi-infinite disordered systems and porous media

A panoply of new tools for tracking single particles and molecules has led to an explosion of experimental data, leading to novel insights into physical properties of living matter governing cellular development and function, health and disease. In this Perspective, we present tools to investigate the dynamics and mechanics of living systems from the molecular to cellular scale via single-particle techniques. In particular, we focus on methods to measure, interpret, and analyse complex data sets that are associated with forces, materials properties, transport, and emergent organisation phenomena within biological and soft-matter systems. Current approaches, challenges, and existing solutions in the associated fields are outlined in order to support the growing community of researchers at the interface of physics and the life sciences. Each section focuses not only on the general physical principles and the potential for understanding living matter, but also on details of practical data extraction and analysis, discussing limitations, interpretation, and comparison across different experimental realisations and theoretical frameworks. Particularly relevant results are introduced as examples. While this Perspective describes living matter from a physical perspective, highlighting experimental and theoretical physics techniques relevant for such systems, it is also meant to serve as a solid starting point for researchers in the life sciences interested in the implementation of biophysical methods.

Extracting, quantifying, and comparing dynamical and biomechanical properties of living matter through single particle tracking.

Preface to the special issue"Characterisation of Physical Processes from Anomalous Diffusion Data"associated with the Anomalous Diffusion Challenge ( https://andi-challenge.org ) and published in Journal of Physics A: Mathematical and Theoretical. The list of articles included in the special issue can be accessed at https://iopscience.iop.org/journal/1751-8121/page/Characterisation-of-Physical-Processes-from-Anomalous-Diffusion-Data .

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Preface: characterisation of physical processes from anomalous diffusion data

Canonical characterization techniques that rely upon mean squared displacement ($\mathrm{MSD}$) break down for non-ergodic processes, making it challenging to characterize anomalous diffusion from an individual time-series measurement. Non-ergodicity reigns when the time-averaged mean square displacement $\mathrm{TA}$-$\mathrm{MSD}$ differs from the ensemble-averaged mean squared displacement $\mathrm{EA}$-$\mathrm{MSD}$ even in the limit of long measurement series. In these cases, the typical theoretical results for ensemble averages cannot be used to understand and interpret data acquired from time averages. The difficulty then lies in obtaining statistical descriptors of the measured diffusion process that are not non-ergodic. We show that linear descriptors such as the standard deviation ($SD$), coefficient of variation ($CV$), and root mean square ($RMS$) break ergodicity in proportion to non-ergodicity in the diffusion process. In contrast, time series of descriptors addressing sequential structure and its potential nonlinearity: multifractality change in a time-independent way and fulfill the ergodic assumption, largely independent of the time series' non-ergodicity. We show that these findings follow the multiplicative cascades underlying these diffusion processes. Adding fractal and multifractal descriptors to typical linear descriptors would improve the characterization of anomalous diffusion processes. Two particular points bear emphasis here. First, as an appropriate formalism for encoding the nonlinearity that might generate non-ergodicity, multifractal modeling offers descriptors that can behave ergodically enough to meet the needs of linear modeling. Second, this capacity to describe non-ergodic processes in ergodic terms offers the possibility that multifractal modeling could unify several disparate non-ergodic diffusion processes into a common framework.

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Ergodic characterization of nonergodic anomalous diffusion processes

Modern single-particle-tracking techniques produce extensive time-series of diffusive motion in a wide variety of systems, from single-molecule motion in living-cells to movement ecology. The quest is to decipher the physical mechanisms encoded in the data and thus to better understand the probed systems. We here augment recently proposed machine-learning techniques for decoding anomalous-diffusion data to include an uncertainty estimate in addition to the predicted output. To avoid the Black-Box-Problem a Bayesian-Deep-Learning technique named Stochastic-Weight-Averaging-Gaussian is used to train models for both the classification of the diffusion model and the regression of the anomalous diffusion exponent of single-particle-trajectories. Evaluating their performance, we find that these models can achieve a well-calibrated error estimate while maintaining high prediction accuracies. In the analysis of the output uncertainty predictions we relate these to properties of the underlying diffusion models, thus providing insights into the learning process of the machine and the relevance of the output. 

https://www.nature.com/articles/s41467-022-34305-6.pdf

Henrik Seckler

Papers

Bayesian deep learning for error estimation in the analysis of anomalous diffusion