UV/Vis+ photochemistry database: Structure, content and applications

Abstract

The “science-softCon UV/Vis + Photochemistry Database” ( www.photochemistry.org ) is a large and comprehensive collection of EUV-VUV-UV–Vis-NIR spectral data and other photochemical information assembled from published peer-reviewed papers. The database contains photochemical data including absorption, fluorescence, photoelectron, and circular and linear dichroism spectra, as well as quantum yields and photolysis related data that are critically needed in many scientific disciplines. This manuscript gives an outline regarding the structure and content of the “science-softCon UV/Vis + Photochemistry Database”. The accurate and reliable molecular level information provided in this database is fundamental in nature and helps in proceeding further to understand photon, electron and ion induced chemistry of molecules of interest not only in spectroscopy, astrochemistry, astrophysics, Earth and planetary sciences, environmental chemistry, plasma physics, combustion chemistry but also in applied fields such as medical diagnostics, pharmaceutical sciences, biochemistry, agriculture, and catalysis. In order to illustrate this, we illustrate the use of the UV/Vis + Photochemistry Database in four different fields of scientific endeavor.

Multi-fidelity prediction of molecular optical peaks with deep learning

“…a single dye family) because of the limited availability of large UV/Vis datasets. This data sparsity has been addressed recently with the publication of several experimental datasets 1,[11][12][13][14][15][16][17][18] , described in Table 1. There are also several large computed datasets of excitation energies available (Table 2).…”

Synthesis of ab initio and effective Hamiltonian line lists for ozone

“…Atmospheric ozone is therefore regularly monitored [1] with, for example, a number of ground-based and space-borne experiments dedicated to monitoring atmospheric ozone concentrations using spectroscopy [2,3]. As a result a number of databases of ozone spectroscopic parameters have been compiled for infrared (IR) [4,5,6,7,8,9,10] and ultraviolet (UV) studies [9,11] which feed into general atmospheric databases such as HITRAN [12] and GEISA [13]. However, monitoring requires high accuracy, in particular intensities for all key bands are needed to better than 1%, so small relative changes can be determined with low uncertainty.…”

Multi-fidelity prediction of molecular optical peaks with deep learning

“…a single dye family) because of the limited availability of large UV/Vis datasets. This data sparsity has been addressed recently with the publication of several experimental datasets, 1,[11][12][13][14][15][16][17][18] described in Table 1. There are also several large computed datasets of excitation energies available (Table 2).…”