Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
36356397
Proximate analysis of coal is of profound significance for understanding coal quality and promoting rational utilization of coal resources. Traditional coal proximate analysis mainly uses chemical analysis methods, which have the disadvantages of slo...
Journal of computer-aided molecular design
36404382
One solution to the challenge of choosing an appropriate clustering algorithm is to combine different clusterings into a single consensus clustering result, known as cluster ensemble (CE). This ensemble learning strategy can provide more robust and s...
Machine learning methods can be used as robust techniques to provide invaluable information for analyzing biological samples in pharmaceutical industries, such as predicting the concentration of viral particles of interest in biological samples. Here...
As the pharmaceutical industry increasingly adopts the Pharma 4.0. concept, there is a growing need to effectively predict the product quality based on manufacturing or in-process data. Although artificial neural networks (ANNs) have emerged as power...
The combination of machine learning and infrared spectroscopy was reported as effective for fast characterization of biomass and waste (BW). However, this characterization process is lack of interpretability towards its chemical insights, leading to ...
In this study, a general and systematical investigation of sub-diffuse reflectance spectroscopy is implemented. A Gegenbauer-kernel phase function-based Monte Carlo is adopted to describe photon transport more efficiently. To improve the computationa...
The journal of physical chemistry letters
37459252
Hydrogen bonding interactions with chromophores in chemical and biological environments play a key role in determining their electronic absorption and relaxation processes, which are manifested in their linear and multidimensional optical spectra. Fo...
In this Letter, a rapid origin classification device and method for Baishao (Radix Paeoniae Alba) slices based on auto-focus laser-induced breakdown spectroscopy (LIBS) is proposed. The enhancement of spectral signal intensity and stability through a...
Photoacoustic imaging potentially allows for the real-time visualization of functional human tissue parameters such as oxygenation but is subject to a challenging underlying quantification problem. While in silico studies have revealed the great pote...
Massively parallel spectroscopy (MPS) of many single nanoparticles in an aqueous dispersion is reported. As a model system, bioconjugated photon-upconversion nanoparticles (UCNPs) with a near-infrared excitation are prepared. The UCNPs are doped eith...