The NASA Ames PAH IR Spectroscopic Database

The astronomical emission features, formerly dubbed the unidentified infrared bands, are now commonly ascribed to polycyclic aromatic hydrocarbons (PAHs). The laboratory experiments and computational modeling done at the NASA Ames Research Center to create an unrivaled collection of PAH IR spectra relevant to test and refine the PAH hypothesis have been assembled into a spectroscopic database. This database contains the laboratory-measured and density-functional-theory-computed spectra of over 4,000 PAHs and PAH clusters. Online and offline Python/IDL tools are available to work with the data.

此前被称为未知红外带的天文发射特征，如今普遍被归因于多环芳烃（polycyclic aromatic hydrocarbons，PAHs）。美国国家航空航天局（NASA）艾姆斯研究中心为构建可用于验证并完善多环芳烃假说的无与伦比的多环芳烃红外光谱数据集，所开展的实验室实验与计算建模工作，现已整合至一座光谱数据库中。该数据库收录了超过4000种多环芳烃及其团簇的实验室实测光谱与密度泛函理论计算光谱。配套提供在线与离线的Python/IDL工具，用于对该数据集进行处理与分析。

搜集汇总

背景与挑战

背景概述

该数据集是NASA Ames多环芳烃红外光谱数据库，专注于天文学中多环芳烃假说的验证，包含超过4,000种多环芳烃及其团簇的实验室测量和理论计算红外光谱，并提供了Python/IDL工具以方便数据处理和分析。