An Evaluation of Spectroscopic Databases: Content, Structure, Toolsets, Usability, and Documentation

Spectroscopic databases provide a critical service in the greater field of spectroscopy. Many subdisciplines of spectroscopists use the data contained within, whether calculating theoretical models, evaluating the atmosphere of a planet in the furthest reaches of the galaxy, or monitoring the emission levels of a chemical process. The intention of this research is to seek a deeper level of understanding of spectroscopy and the resources available while providing a comparison of the databases, the content within, and their peripheral tools and features. An experimental effort was derived to utilize existing experimental data from multiple sources and determine which data source provides the most precise representation for a given condition.For example, for pressures “P” and temperatures “T”:

1. 
   

   Data source 1 provides the most precise representation between P1T1 [Condition 1 of Pressure 1 and Temperature 1] and P2T2 [Condition 2 of Pressure 2 and Temperature 2]

2. Data source 2 is best when pressures and temperatures are higher than P2 and T2 [Condition 2 of Pressure 2 and Temperature 2].

3. Data source 1 provides the lowest total integrated error over the available data and is the best choice if only one set of line lists can be used for a wide range of conditions

These data sources come in the form of spectroscopic databases that contain information on the spectroscopic parameters of atoms and molecules, including various isotopologues of the same molecule. While success was found in learning spectroscopy, the results on comparison of the databases was less than satisfying. In many cases, the same partition function and broadening parameters are utilized in multiple databases leading to identical results at baseline conditions. Additionally, the tool sets available to interpret their data did not allow for use before modification due to the inconsistent formatting between datasets. Comparative data is reported along with suggested next steps.