相关论文: Molecular Simulations for the Spectroscopic Detect…
SpectraPlot is a web-based application for simulating spectra of atomic and molecular gases. At the time this manuscript was written, SpectraPlot consisted of four primary tools for calculating: 1) atomic and molecular absorption spectra,…
Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…
Phosphine is now well established as a biosignature, which has risen to prominence with its recent tentative detection on Venus. To follow up this discovery and related future exoplanet biosignature detections, it is important to…
We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a signal on the energy axis and apply a matched filter on that…
The identification of molecules in exoplanetary atmospheres is only possible thanks to the availability of high-resolution molecular spectroscopic data. However, due to its intensive and time-consuming generation process, at present, only…
Accurate and comprehensive diatomic molecular spectroscopic data have long been vital in a wide variety of applications for measuring and monitoring astrophysical, industrial and other gaseous environments. These data are also used…
Graph comparison is a fundamental operation in data mining and information retrieval. Due to the combinatorial nature of graphs, it is hard to balance the expressiveness of the similarity measure and its scalability. Spectral analysis…
High-precision spectroscopy of large stellar samples plays a crucial role for several topical issues in astrophysics. Examples include studying the chemical structure and evolution of the Milky Way galaxy, tracing the origin of chemical…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
The field of astrochemistry has seen major advances triggered by the completion of new powerful radio telescopes, with gains in sensitivity of receivers and in bandwidth. To date, about 330 molecular species are detected, in interstellar…
The formation of aerosol particles in the atmosphere impacts air quality and climate change, but many of the organic molecules involved remain unknown. Machine learning could aid in identifying these compounds through accelerated analysis…
A proof-of-concept framework for identifying molecules of unknown elemental composition and structure using experimental rotational data and probabilistic deep learning is presented. Using a minimal set of input data determined…
Characterizing the photolysis processes undergone by transient volatile organic compounds in the troposphere requires the knowledge of their photoabsorption cross-section - quantities often challenging to determine experimentally,…
Aerosols found in the atmosphere affect the climate and worsen air quality. To mitigate these adverse impacts, aerosol formation and aerosol chemistry in the atmosphere need to be better mapped out and understood. Currently, mass…
The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is the leading technique for high-throughput elucidation of…
We demonstrate a novel single molecule technique that is compatible with high precision measurements and obtain the spectrum of two molecular ion species. While the current result yields modest spectral resolution due to a broad light…
Wavelength calibration is a routine and critical part of any spectral work-flow, but many astronomers still resort to matching detected peaks and emission lines by hand. We present RASCAL (RANSAC Assisted Spectral CALibration), a python…
Mapping the spatial distributions and abundances of complex organic molecules in hot cores and hot corinos is crucial for understanding the astrochemical pathways and the inheritance of prebiotic material by nascent planetary systems.…
Spectral methods have emerged as a simple yet surprisingly effective approach for extracting information from massive, noisy and incomplete data. In a nutshell, spectral methods refer to a collection of algorithms built upon the eigenvalues…
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Interpretation of…