Articles with "quantitative prediction" as a keyword



Quantitative Prediction of Inorganic Nanomaterial Cellular Toxicity via Machine Learning.

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Published in 2023 at "Small"

DOI: 10.1002/smll.202207106

Abstract: Organic chemistry has seen colossal progress due to machine learning (ML). However, the translation of artificial intelligence (AI) into materials science is challenging, where biological behavior prediction becomes even more complicated. Nanotoxicity is a critical… read more here.

Keywords: quantitative prediction; machine learning; prediction inorganic; prediction ... See more keywords

Discrimination of citrus fruits using FT-IR fingerprinting by quantitative prediction of bioactive compounds

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Published in 2017 at "Food Science and Biotechnology"

DOI: 10.1007/s10068-017-0263-3

Abstract: High throughput screening of citrus samples containing elevated concentrations of total carotenoids, flavonoids, and phenolic compounds was accomplished using ultraviolet–visible spectroscopy and Fourier transform infrared (FT-IR) spectroscopy, combined with multivariate analysis. Principal component analysis and… read more here.

Keywords: carotenoids flavonoids; quantitative prediction; spectroscopy; phenolic compounds ... See more keywords
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Towards quantitative prediction of ignition-delay-time sensitivity on fuel-to-air equivalence ratio

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Published in 2020 at "Combustion and Flame"

DOI: 10.1016/j.combustflame.2019.12.019

Abstract: Abstract Several compression-ignition and low-temperature combustion strategies require a fuel where the ignition-delay-time (IDT) is highly sensitive to the fuel-to-air equivalence ratio (ϕ). Quantitative prediction of ϕ-sensitivity (i.e., the change in IDT with respect to… read more here.

Keywords: sensitivity; fuel; quantitative prediction; ignition delay ... See more keywords
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Efficient Parametrization of Force Field for the Quantitative Prediction of the Physical Properties of Ionic Liquid Electrolytes.

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Published in 2021 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.1c00268

Abstract: The prediction of transport properties of room-temperature ionic liquids from nonpolarizable force field-based simulations has long been a challenge. The uniform charge scaling method has been widely used to improve the agreement with the experiment… read more here.

Keywords: force; quantitative prediction; force field; refined force ... See more keywords
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Toward Quantitative Prediction of the Mechanical Properties of Tandem Modular Elastomeric Protein-Based Hydrogels

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Published in 2020 at "Macromolecules"

DOI: 10.1021/acs.macromol.0c00664

Abstract: Elastomeric proteins made of tandemly arranged individually folded globular domains have been used as building blocks to construct protein hydrogels with tailored mechanical properties. However, cl... read more here.

Keywords: protein; properties tandem; quantitative prediction; prediction mechanical ... See more keywords

Quantitative Prediction of Charge Mobilities and Theoretical Insight into the Regulation of Site-Specific Trifluoromethylethynyl Substitution to Electronic and Charge Transport Properties of 9,10-Anthraquinone

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Published in 2022 at "ACS Omega"

DOI: 10.1021/acsomega.2c06591

Abstract: Herein, we systematically studied the electronic and conducting properties of 9,10-anthraquinone (AQ) and its derivatives and discussed the substitute-site effects on their organic field-effect transistor (OFET) properties in detail. Our calculation results show the influence… read more here.

Keywords: charge mobilities; quantitative prediction; charge; prediction charge ... See more keywords

A quantitative prediction method utilizing whole omics data for biosensing

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Published in 2025 at "Scientific Reports"

DOI: 10.1038/s41598-024-84323-1

Abstract: Omics data provide a plethora of quantifiable information that can potentially be used to identify biomarkers targeting the physiological processes and ecological phenomena of organisms. However, omics data have not been fully utilized because current… read more here.

Keywords: prediction method; prediction; omics data; quantitative prediction ... See more keywords

The combination of NIR spectroscopy and HPLC chromatography for differentiating lotus seed cultivars and quantitative prediction of four main constituents in lotus with the aid of chemometrics

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Published in 2017 at "Analytical Methods"

DOI: 10.1039/c7ay02021j

Abstract: Lotus has been widely cultivated and consumed in Asia, Oceania and America, and it is not only used as an ornamental plant but also as a dietary staple. In this work, fingerprinting techniques based on… read more here.

Keywords: lotus seed; hplc; seed; quantitative prediction ... See more keywords

Quantitative prediction of ensemble dynamics, shapes and contact propensities of intrinsically disordered proteins

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Published in 2022 at "PLoS Computational Biology"

DOI: 10.1101/2022.03.21.485081

Abstract: Intrinsically disordered proteins (IDPs) are highly dynamic systems that play an important role in cell signaling processes and their misfunction often causes human disease. Proper understanding of IDP function not only requires the realistic characterization… read more here.

Keywords: contact propensities; intrinsically disordered; disordered proteins; quantitative prediction ... See more keywords

Quantitative prediction of intracellular dynamics and synaptic currents in a small neural circuit

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Published in 2025 at "Frontiers in Computational Neuroscience"

DOI: 10.3389/fncom.2025.1515194

Abstract: Fitting models to experimental intracellular data is challenging. While detailed conductance-based models are difficult to train, phenomenological statistical models often fail to capture the rich intrinsic dynamics of circuits such as central pattern generators (CPGs).… read more here.

Keywords: circuit; neural circuit; intracellular dynamics; data driven ... See more keywords

Sand Production Characteristics of Hydrate Reservoirs in the South China Sea

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Published in 2024 at "Applied Sciences"

DOI: 10.3390/app14166906

Abstract: The degree and amount of sand production in hydrate reservoirs is related to the selection of stable production processes, but there is currently a lack of quantitative sand production prediction research using real logging data… read more here.

Keywords: sand production; sand; hydrate reservoirs; quantitative prediction ... See more keywords