Harnessing big data, deep data, and smart data from state-of-the-art imaging might accelerate the design and realization of advanced functional materials. Here we discuss new opportunities in materials design enabled by the availability of big data in imaging and data analytics approaches, including their limitations, in material systems of practical interest. We specifically focus on how these tools might help realize new discoveries in a timely manner. Such methodologies are particularly appropriate to explore in light of continued improvements in atomistic imaging, modelling and data analytics methods.

We propose a new edge detection method that is effective on multivariate irregular data in any domain. The method is based on a local polynomial annihilation technique and can be characterized by its convergence to zero for any value away from discontinuities. The method is numerically cost efficient and entirely independent of any specific shape or complexity of boundaries. Application of the minmod function to the edge detection method of various orders ensures a high rate of convergence away from the discontinuities while reducing the inherent oscillations near the discontinuities. It further enables distinction of jump discontinuities from steep gradients, even in instances where only sparse nonuniform data is available. These results are successfully demonstrated in both one and two dimensions.

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Scanning probe microscopy (SPM) techniques have opened the door to nanoscience and nanotechnology by enabling imaging and manipulation of the structure and functionality of matter at nanometer and atomic scales. Here, we analyze the scientific discovery process in SPM by following the information flow from the tip-surface junction, to knowledge adoption by the wider scientific community. We further discuss the challenges and opportunities offered by merging SPM with advanced data mining, visual analytics, and knowledge discovery technologies.

Fourier samples are collected in a variety of applications including magnetic resonance imaging and synthetic aperture radar. The data are typically under-sampled and noisy. In recent years, l 1 regularization has received considerable attention in designing image reconstruction algorithms from under-sampled and noisy Fourier data. The underlying image is assumed to have some sparsity features, that is, some measurable features of the image have sparse representation. The reconstruction algorithm is typically designed to solve a convex optimization problem, which consists of a fidelity term penalized by one or more l 1 regularization terms. The Split Bregman Algorithm provides a fast explicit solution for the case when TV is used for the l 1 regularization terms. Due to its numerical efficiency, it has been widely adopted for a variety of applications. A well known drawback in using TV as an l 1 regularization term is that the reconstructed image will tend to default to a piecewise constant image. This issue has been addressed in several ways. Recently, the polynomial annihilation edge detection method was used to generate a higher order sparsifying transform, and was coined the "polynomial annihilation (PA) transform." This paper adapts the Split Bregman Algorithm for the case when the PA transform is used as the l 1 regularization term. In so doing, we achieve a more accurate image reconstruction method from under-sampled and noisy Fourier data. Our new method compares favorably to the TV Split Bregman Algorithm, as well as to the popular TGV combined with shearlet approach.