5 Properties

A species’ properties are accessed by clicking its chemical formula as described in the Browse section. A screenshot of the page with the properties for coronene (C₂₄H₁₂) is shown below.

Screenshot of the Properties page of coronene (C₂₄H₁₂)

The properties are organized as follows. The top half of the page shows an interactive 3D rendering of the species’ chemical structure, a table listing some of its characteristics and an interactive graph showing the species’ transitions in the form of a stick spectrum. The checkbox to the left of the species’ chemical formula controls its selection.

Species that have a counterpart in any other spectral library will have a link to that counterpart as well as access to a compare tool. Clicking Compare executes the tool and automatically forwards the user to the Results section.

The bottom half of the page uses tabs to further organize the properties into categories. Each of the different categories is discussed in turn below.

5.1 Details

The details tab provides a table listing the species’ properties, a references list, and a version history.

5.2 Transitions

The transitions tab provides a table with the species’ vibrational modes. In the case of a species from the library of computed spectra, the vibration of the selected mode is animated using a 3D rendering. Several controls are available to manipulate the rendering. A different mode is selected by clicking it in the table. In the case of a species from the library of laboratory measured spectra, when available, the minimally processed ‘raw’ laboratory spectrum is presented instead.

5.3 Download

The download tab provides the means to download the spectroscopic data associated with the species. As is the case in the Download section, users are asked to provide contact information including a valid E-Mail address, Name and optionally a Company name. In addition, users are required to acknowledge that they will cite the appropriate papers when using the downloaded data. This helps in justifying continued support for PAHdb.

The spectroscopic data can be either downloaded in XML-format or as plain ASCII text. The Software tools provided through PAHdb are able to work with the XML-formatted data. After submitting the form by clicking one of the buttons, an e-mail is sent to the provided address with download instructions [see Downloading].