By selecting “Show samples” from the left panel, a list of available molecular entries appears.
Each entry is hyperlinked; selecting the molecular name provides access to its associated dataset.
For targeted searches, the query box (located at the top of the interface) accepts either full or partial molecular formulas and/or common names.
Once the results are displayed, the dataset may be ordered by interacting with the column headers (e.g., name, version identifier, or acquisition date).
Multiple dataset versions may exist for a single molecule. These versions may arise from distinct experimental measurements, modifications to the experimental conditions, or alternative post-processing and analysis procedures (“Versions”).
The availability of datasets is conditional upon the user’s access level. By default, only data published in peer-reviewed literature is accessible.
Trusted users having committed to a non-disclosure agreement may be allowed to see also preliminary/unpublished datasets.
At the top-left of each molecular entry page, a drop-down menu lists all dataset versions associated with the selected species. Each version corresponds to a distinct set of molecular data, structured across multiple tabs.
Version identifiers follow the notation:
"X.Y.Z commentary" with
X - experimental dataset
Y - data reduction (e.g., continuum subtraction)
Z - spectral band analysis
Commentary - optional annotation (e.g., Reference)
The “info” panel provides general metadata about the selected dataset, including:
Species under analysis
Instrument and settings used
Sample information
Date and location of the measurements
Responsible for measurements
Etc…
Additional details may be revealed/hidden by clicking on "Information" or "Instruments".
This panel displays a 3D representation of the selected molecule.
This panel grants access to the full recorded spectra across all experimental temperatures.
A single representative spectrum is displayed by default, more are shown by clicking on “Show full spectra for all temperatures”. If multiple temperatures are present, it can be changed here. This change will also affect the “over-plot” spectrum.
This table lists the vibrational bands which have been analysed in detail. The label corresponds to the wavenumber range of the band. It can be hidden if empty. For example, theoretical data may not have analysis.
Selecting a specific wavenumber provides access to the corresponding band analysis.
Each band is displayed as a function of temperature, with spectra color-coded from low (blue) to high (red) temperatures.
A results table provides information on the outcomes of the multi-components fits, including the evolution of position and of full width at half maximum (FWHM), and integrated area across temperatures.
Below the table, we found spectra of this band and their decomposition across temperatures. Components can be interactively shown or hidden via checkboxes.
A summary of the empirical anharmonicity parameters χ (as defined in Pech et al., A&A 388, 639–651 (2002)) for each band is reported. It can be hidden if no analysis is present as, for example, for some theoretical data.
The Over-plot tab enables spectral comparison by overlaying selected spectrum (at the temperature selected in the "Full spectrum panel") with:
Other datasets within this database (use URL)
The Theoretical Spectral Database of Polycyclic Aromatic Hydrocarbons (use URL)
NASA AMES PAH IR Spectroscopic Database (use URL)
User-uploaded spectra or mode files
When a mode file accompanies the spectrum, vibrational mode assignments are automatically displayed, with the option to toggle their visibility.
It is also possible to get the URL of the figure to save it.
The dimension can be changed by dragging the “+” at the bottom-right corner of the figure.
The label threshold is here to limit the number of vibrational modes displayed. The FWHM is used to convolve spectra constituted of a list of vibrational mods.
Scaling factor is used to realign spectra.
Data may be exported through the "Export" panel. After selecting the desired elements, the user may click on "download". That produces a compressed archive (.zip). This archive typically contains:
AstroModel files: inputs for modeling applications (only if presents),
Anharmonicity tables: tables with empirical anharmonicity parameters,
Infos file: metadata associated with the dataset,
Fullspectra folder: recorded spectra across experimental temperatures,
Bands folder: organized by wavenumber, each containing the results file and associated spectra.
Alternatively, data may be retrieved manually:
Template on the "infos" panel for the metadata,
Fullspectra from the panel "Full spectrum" --> "Show full spectra for all temperatures", zip link,
Bands spectra/results from "Analysis bands & multi-fit" --> click on a wavenumber, zip link.
Public datasets can also be extracted programmatically using structured URLs of the form:
https://www.cosmicpah-irdb.ovgso.fr/science/<Molecule name>/<Phase>/<TYPE>/file/<Flags>
<Molecule name> Like Pyrene
<Phase> Gas, Solid...
<Type> “Experimental” or “e” for experimental data else theoretical data
<Flags> Composed of 5 letters: First for full spectra, second for bands spectra, third for detailed band analyes, fourth for anharmonicity tables, and fifth for astroModels. Exemple: .../Pyrene/Gas/0/file/ttttt for downloading everything; .../Pyrene/Gas/0/file/tffff only the full spectra
The data extracted will be the one marked as "Reference" version or a public version if no "Reference" is found.
JSON file is generated if the required dataset exist
https://www.cosmicpah-irdb.ovgso.fr/machine/<Molecule>/<Phase>/<Type>/<Name>
<molecule> chemical formula: C16H10 ; or name of the molecule;chemical formula: Pyrene;C16H10.
<Phase> Gas, Solid ... or All.
<Type> “Experimental” or “e” for experimental data else theoretical data
<Name> Must start with Reference or Publication. The name corresponds to the version commentary to specify a publication the specific commentary can be written.
Example: https://www.cosmicpah-irdb.ovgso.fr/machine/C16H10/e/Publication
If <Name> is 0, a list of molecules and their links is returned. All the fields can be filled with 0 to generate a list of all the entries and then all fields can be added as filters.
Example: https://www.cosmicpah-irdb.ovgso.fr/machine/0/0/e/0
Return all the experimental entries available in the following format:
{<Molecule_Name >;<Molecule_formula >:{<Phase >/<Type >:{<Version >:<MachineURL >},
{<Version2>:<MachineURL2>}},
{<Phase2>/<Type2>:{<Version3>:<MachineURL3>}}},
{<Molecule_Name2>;<Molecule_formula2>:{<Phase3>/<Type3>:{<Version4>:<MachineURL4>}}}
Data ingestion requires user authentication. The ability to create or modify entries depends on the assigned access level:
Guest - Editing private entries if explicitly designated as an editor.
Contributor - Same as Guest + Adding new dataset versions to existing entries
Collaborator - Same as Contributor + adding new species, new versions, new instruments
Administrator - unrestricted access to all data, including private entries; full editing rights for species and instruments.
Requests for access-level changes must be directed to system support see contact.