We report the development and applications of a computer vision based reaction monitoring method for parallel and high throughput experimentation (HTE). Whereas previous efforts reported methods to extract bulk kinetics of one reaction from one video, this new approach enables one video to capture bulk kinetics of multiple reactions running in parallel. Case studies, in and beyond well-plate high throughput settings, are described. Analysis of parallel dye-quenching hydroxylations, DMAP-catalysed esterification, solid-liquid sedimentation dynamics, metal catalyst degradation, and biologically-relevant sugar-mediated nitro reduction reactions have each provided insight into the scope and limitations of camera-enabled high throughput kinetics as a means of widening known analytical bottlenecks in HTE for reaction discovery, mechanistic understanding, and optimisation. It is envisaged that the nature of the multi-reaction time-resolved datasets made available by this analytical approach will later serve a broad range of downstream efforts in machine learning approaches to exploring chemical space.
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http://dx.doi.org/10.1002/anie.202413395 | DOI Listing |
Sci Rep
December 2024
Department of Electrical and Electronic Engineering, Bangladesh University of Engineering and Technology, Dhaka, 1205, Bangladesh.
Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new materials from ab initio calculations. In this work, an effective and robust deep learning-based model is proposed by incorporating persistent homology with graph neural network which offers an accuracy of and an F1 score of in classifying topological versus non-topological materials, outperforming the other state-of-the-art classifier models.
View Article and Find Full Text PDFNat Commun
December 2024
Lunenfeld-Tanenbaum Research Institute, Mount Sinai Hospital, Toronto, Ontario, M5G 1X5, Canada.
Highly mutable pathogens generate viral diversity that impacts virulence, transmissibility, treatment, and thwarts acquired immunity. We previously described C19-SPAR-Seq, a high-throughput, next-generation sequencing platform to detect SARS-CoV-2 that we here deployed to systematically profile variant dynamics of SARS-CoV-2 for over 3 years in a large, North American urban environment (Toronto, Canada). Sequencing of the ACE2 receptor binding motif and polybasic furin cleavage site of the Spike gene in over 70,000 patients revealed that population sweeps of canonical variants of concern (VOCs) occurred in repeating wavelets.
View Article and Find Full Text PDFNat Commun
December 2024
State Key Laboratory of Precision Measurement Technology and Instrument, Department of Precision Instrument, Tsinghua University, Beijing, China.
Imaging flow cytometry allows image-activated cell sorting (IACS) with enhanced feature dimensions in cellular morphology, structure, and composition. However, existing IACS frameworks suffer from the challenges of 3D information loss and processing latency dilemma in real-time sorting operation. Herein, we establish a neuromorphic-enabled video-activated cell sorter (NEVACS) framework, designed to achieve high-dimensional spatiotemporal characterization content alongside high-throughput sorting of particles in wide field of view.
View Article and Find Full Text PDFMagn Reson Med
December 2024
Athinoula A. Martinos Center for Biomedical Imaging, Massachusetts General Hospital, Boston, Massachusetts, USA.
Purpose: Proton magnetic resonance spectroscopic imaging ( -MRSI) provides noninvasive spectral-spatial mapping of metabolism. However, long-standing problems in whole-brain -MRSI are spectral overlap of metabolite peaks with large lipid signal from scalp, and overwhelming water signal that distorts spectra. Fast and effective methods are needed for high-resolution -MRSI to accurately remove lipid and water signals while preserving the metabolite signal.
View Article and Find Full Text PDFAdv Mater
December 2024
Advanced Microscopy and Instrumentation Research Center, School of Instrumentation Science and Engineering, Harbin Institute of Technology, Harbin, 150080, China.
In this paper, compact terahertz (THz) metachips for hyperspectral screening and quantitative evaluation of human cancer cells is reported. This pixelated resonant metachips feature the resonance channel from 1 and 3 THz frequency with a record-high quality factor (up to 230). Through the interactions of various cancer cells of different concentrations, high-dimensional spectral signatures are obtained, which are further transformed into a spatial map for labelling and quantification purposes.
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