To trust findings in computational science, scientists need workflows that trace the data provenance and support results explainability. As workflows become more complex, tracing data provenance and explaining results become harder to achieve. In this paper, we propose a computational environment that automatically creates a workflow execution's record trail and invisibly attaches it to the workflow's output, enabling data traceability and results explainability. Our solution transforms existing container technology, includes tools for automatically annotating provenance metadata, and allows effective movement of data and metadata across the workflow execution. We demonstrate the capabilities of our environment with the study of SOMOSPIE, an earth science workflow. Through a suite of machine learning modeling techniques, this workflow predicts soil moisture values from the 27 km resolution satellite data down to higher resolutions necessary for policy making and precision agriculture. By running the workflow in our environment, we can identify the causes of different accuracy measurements for predicted soil moisture values in different resolutions of the input data and link different results to different machine learning methods used during the soil moisture downscaling, all without requiring scientists to know aspects of workflow design and implementation.

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Soil moisture is an important parameter that regulates multiple ecosystem processes and provides important information for environmental management and policy decision-making. Spaceborne sensors provide soil moisture information over large areas, but information is commonly available at coarse resolution with spatial and temporal gaps. Here, we present a modular spatial inference framework to downscale satellite-derived soil moisture using terrain parameters and test the performance of two modeling methods (Kernel-Weighted K-Nearest Neighbor <KKNN> and Random Forest <RF>). We generate monthly and weekly gap-free spatial predictions on soil moisture at 1 km using data from the European Space Agency Climate Change Initiative (ESA-CCI; version 6.1) over two regions in the conterminous United States. RF was the method that performed better in cross-validation when comparing with the reference ESA-CCI data, but KKNN showed a slightly higher agreement with ground-truth information as part of independent validation. We postulate that more heterogeneous landscapes (i.e., high topographic variation) may be more challenging for downscaling and predicting soil moisture; therefore, moisture networks should increase monitoring efforts across these complex landscapes. Future opportunities for development of modular cyberinfrastructure tools for downscaling satellite-derived soil moisture are discussed.

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