11 papers · ranked by Valyu relevance
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High-quality data preprocessing is essential for untargeted metabolomics experiments, where increasing dataset scale and complexity demand adaptable, robust, and reproducible software solutions. Modern preprocessing tools must evolve to integrate seamlessly with downstream analysis platforms, ensuring efficient and…
Adarsh Arun, Jana Weber, Zhen Guo, Alexei Lapkin
As the chemical sector looks to decarbonize, one promising solution is the utilization of bio-feedstocks and biowaste to produce functional molecules. There is, therefore, great interest in understanding how and where to integrate these resources within chemical supply chains. To assist such efforts, screening…
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The integration of artificial intelligence technologies into pharmaceutical research is crucial for gaining an early understanding of molecular properties, thereby facilitating successful drug design. Constructing a machine learning (ML) model however, requires knowledge spanning from data preprocessing and feature…
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While Raman spectroscopy offers notable experimental advantages as a probe of complex mixtures, its application in practice often confronts samples that present an overwhelming fluorescence background. Here, we explore the efficacy of two particular Raman spectrometric strategies for quantitative analysis under…
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Kinetic modeling is essential for predicting changes in food quality during processing and storage. This study evaluates the application of physics-informed neural networks (PINN) for food kinetic modeling, integrating kinetic insights into neural network frameworks. Based on three case studies, namely seed drying…
Mahnoor Zulfiqar, Michael R. Crusoe, Birgitta König-Ries, Christoph Steinbeck + 2 more
Scientific workflows facilitate the automation of data analysis tasks by integrating various software and tools executed in a particular order. To enable transparency and reusability in workflows, it is essential to implement the FAIR principles. Here, we describe our experiences implementing the FAIR principles for…
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We present TAPAS (Transient Absorption Processing and Analysis Software), an open-source, Python-based graphical platform that covers the entire transient absorption (TA) workflow, from raw data import and preprocessing to visualization, global and target fitting, and statistical evaluation. Users operate TAPAS through…
Aaron Liu, Myeongyeon Lee, Rahul Venkatesh, Jessica Bonsu + 4 more
Polymer-based semiconductors and organic electronics encapsulate a significant research thrust for informatics-driven materials development. However, device measurements are described by a complex array of design and parameter choices, many of which are sparsely reported. For example, the mobility of a polymer-based…
Hunter Dlugas, Xiang Zhang, Seongho Kim
In mass spectrometry (MS)-based metabolomics, compound identification relies on Liquid Chromatography-MS (LC-MS) and Gas Chromatography-MS (GC-MS). The most popular and efficient approach for this purpose is the comparison of similarity scores between experimental spectra and reference spectra. Among the various single…
Keisuke Ozawa
Statistically weighted principal component analysis (wPCA) is widely used to reduce the noise of scanning transmission electron microscopy-energy-dispersive X-ray (STEM-EDX) spectroscopy data. It is beneficial to retain the spatial resolution of observation in each step of the analysis, but the direct application of…
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Photocatalytic overall water splitting is a promising pathway to green hydrogen but also presents unique research challenges due to the need to detect both gaseous products (H2 and O2). While gas chromatography (GC) is the most commonly employed method in this context, it faces multiple shortcomings: low time…