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Accurate detection and analysis of traces of persistent organic pollutants in water is important in many areas, including environmental monitoring and food quality control, due to their long environmental stability and potential…

Machine Learning · Computer Science 2024-02-02 Vishnu Jayaprakash , Jae Bem You , Chiranjeevi Kanike , Jinfeng Liu , Christopher McCallum , Xuehua Zhang

Raman spectroscopy is a well established tool for the analysis of vibration spectra, which then allow for the determination of individual substances in a chemical sample, or for their phase transitions. In the…

Numerical Analysis · Mathematics 2020-07-15 Konstantin Fackeldey , Jonas Röhm , Amir Niknejad , Surahit Chewle , Marcus Weber

We discuss layout and performance of a high-resolution Stimulated Raman Loss spectrometer that has been newly developed for accurate studies of spectral lineshapes and line center frequencies of hydrogen isotopologues and in general of…

Radon and its progenies are significant sources of background in rare event detection experiments, including dark matter searches like the PandaX-4T experiment and other rare decay studies such as neutrinoless double beta decay (NLDBD). In…

Instrumentation and Detectors · Physics 2025-07-02 Yuan Wu , Lin Si , Zhicheng Qian , Youhui Yun , Yue Meng , Jianglai Liu , Zhixing Gao , Hao Wang , Liangyu Wu , Yuanzi Liang

Raman spectroscopy is a promising technique used for noninvasive analysis of samples in various fields of application due to its ability for fingerprint probing of samples at the molecular level. Chemometrics methods are widely used…

Quantitative Methods · Quantitative Biology 2022-10-20 Yulia Khristoforova , Lyudmila Bratchenko , Ivan Bratchenko

Transient absorption and Raman scattering measurements on noble metal nanoparticles offer complimentary information on their vibrational modes and mechanical interactions with their surroundings. We have developed a comprehensive modeling…

Mesoscale and Nanoscale Physics · Physics 2024-10-29 Rachel Gelfand , Matthew Pelton

Raman spectroscopy is widely used across scientific domains to characterize the chemical composition of samples in a non-destructive, label-free manner. Many applications entail the unmixing of signals from mixtures of molecular species to…

Single-beam spectrally controlled (SBSC) two-dimensional (2D) Raman spectroscopy is a unique 2D vibrational measurement technique utilizing trains of short pulses that are generated from a single broadband pulse by pulse shaping. This…

Chemical Physics · Physics 2021-03-30 Ju-Yeon Jo , Yoshitaka Tanimura

Traditional soil sampling and analysis methods are labor-intensive, time-consuming, and limited in spatial resolution, making them unsuitable for large-scale precision agriculture. To address these limitations, we present a robotic solution…

Automated and autonomous industrial inspection is a longstanding research field, driven by the necessity to enhance safety and efficiency within industrial settings. In addressing this need, we introduce an autonomously navigating robotic…

Scanning transmission electron microscopy is a common tool used to study the atomic structure of materials. It is an inherently multimodal tool allowing for the simultaneous acquisition of multiple information channels. Despite its…

Machine Learning (ML) has transformed many scientific fields, yet key applications still lack standardized benchmarks. Raman spectroscopy, a widely used technique for non-invasive molecular analysis, is one such field where progress is…

Interpreting spectroscopy data is a critical bottleneck in automating chemical research and industrial characterization. Particularly within infrared (IR) spectroscopy, identifying compounds in complex, liquid-phase chemical mixtures…

Materials Science · Physics 2026-02-26 Yannah J. U. Melle , Thanh Nguyen , Jeffrey Lopez , Daniel Schwalbe-Koda

We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…

Chemical Physics · Physics 2020-06-24 Grace M. Sommers , Marcos F. Calegari Andrade , Linfeng Zhang , Han Wang , Roberto Car

It is common to measure a single sample using multiple different microscopy methods that have variable scales, rotation and translation. Registering hyperspectral images of two dimensional materials is particularly difficult due to the lack…

Materials Science · Physics 2022-07-12 Kirby Schmidt , Anthony Trofe , Tetyana Ignatova

The use of laboratory robotics for autonomous experiments offers an attractive route to alleviate scientists from tedious tasks while accelerating material discovery for topical issues such as climate change and pharmaceuticals. While some…

Robotics · Computer Science 2024-03-19 Gabriella Pizzuto , Hetong Wang , Hatem Fakhruldeen , Bei Peng , Kevin S. Luck , Andrew I. Cooper

Raman spectroscopy is a label-free, chemically specific optical technique which provides detailed information about the chemical composition and structure of the excited analyte. Because of this, there is growing research interest in…

The increasing importance of artificial intelligence and machine learning in materials research has created demand for automated, high-throughput characterization techniques capable of rapidly generating large data sets. We describe here a…

Compressive Raman is a recent framework that allows for large data compression of microspectroscopy during its measurement. Because of its inherent multiplexing architecture, it has shown imaging speeds considerably higher than conventional…

Raman spectroscopy is a powerful tool for material characterization. However, careful preprocessing is required for the identification and handling of noise, baseline drift, and random spikes. This paper presents a comprehensive approach to…