Dataset
Secondary Organic Aerosol Prediction in Realistic Atmospheres (SOAPRA) laboratory data set (2024)
Abstract
Funded by the UK's Natural Environment Research Council (NERC) under grant NE/V012665/1, the Secondary Organic Aerosol Prediction in Realistic Atmospheres (SOAPRA) project aimed to advance the predictive capability for secondary organic aerosol in the atmosphere.
A key component of the work was development of a method to constrain the rate coefficients of gas-phase reaction rates relevant to secondary organic aerosol, as published in https://doi.org/10.5194/ar-3-417-2025. The method and it's associated software were called autoCONSTRAINT, and its dataset is contained in this record.
As part of this paper, the PyCHAM (CHemistry with Aerosol Microphysics in Python) computational model was used, with the relevant outputs contained in PyCHAM_simulation_outputs_for_autoCONSTRAINT_comparison.nc. Specifically, identifiers and concentrations of individual components output from PyCHAM are provided.
The outputs from autoCONSTRAINT, relevant to this paper, are contained in autoCONSTRAINT_outputs.nc. Specifically, chemical reactions, rate coefficients and radical names are provided.
Concentrations, rate coefficients, chemical reactions and component names have been recorded, in the form of netcdf files, with separate variables for each of these recordings. Results are for simulated laboratory experiments in aerosol chambers, with simulated experiments typically last for approximately 7 hours. The description of the PyCHAM and autoCONSTRAINT methods are provided in https://doi.org/10.5194/ar-3-417-2025. This work was carried out because previously a repeatable and standardisable method for quantifying rate coefficients from aerosol chamber experiments was unavailable. The work was primarily completed by Lukas Pichelstorfer, with support from Simon O'Meara, and the principal investigator was Gordon McFiggans. All data relevant to the project's 2025 paper (https://doi.org/10.5194/ar-3-417-2025) are provided.
Details
| Previous Info: |
No news update for this record
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| Previously used record identifiers: |
No related previous identifiers.
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| Access rules: |
Public data: access to these data is available to both registered and non-registered users.
Use of these data is covered by the following licence(s): http://www.nationalarchives.gov.uk/doc/open-government-licence/version/3/ When using these data you must cite them correctly using the citation given on the CEDA Data Catalogue record. |
| Data lineage: |
The data was created by the authors during the stated temporal range using the tools described in the Description section of this record. Data were produced by the project team and supplied for archiving at the Centre for Environmental Data Analysis (CEDA). |
| Data Quality: |
Data are simulation outputs for hypothetical experiments and are not from measurements.
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| File Format: |
netcdf
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Process overview
| Title | CHemistry with Aerosol Microphysics in Python (PyCHAM) and semi-automated constraint of chemical rate coefficients (autoCONSTRAINT). |
| Abstract | PyCHAM solves gas-phase photochemistry and phase partitioning to simalate the time-series of a chemical system with a zero-dimensional spatial approach. AutoCONSTRAINT analytically solves the rate coefficients of gas-phase reactions using observed/simulated gas-phase concentrations and chemical theory. |
| Input Description | None |
| Output Description | None |
| Software Reference | None |
- var_id: Rate_coefficients_for_peroxy_radicals_and_molar_flux_for_alkoxy_radicals
- long_name: /molecule/cm^3/s for bimolecular peroxy radical reactions, /s for autoxidation of peroxy radicals, molecules/cm^3/s for alkoxy radical autoxidation
- units: second^-1
- var_id: radical_name
- long_name: chemical component name
- var_id: chemical_reaction_equations
- long_name: chemical equations
- units: mol m-3
- var_id: mole_concentration_of_components_in_air
- long_name: mole_concentration_of_components_in_air
- units: mol m-3 s-1
- var_id: mole_concentration_rate_of_change_of_all_components_in_air
- long_name: mole_concentration_rate_of_change_of_components_in_air
- var_id: chemical_component_names
- long_name: names of chemical components
- var_id: CHON_numbers_per_component
- long_name: number of C, H, O and N atoms (in that order)
Co-ordinate Variables
Temporal Range
2024-07-17T00:00:00
2024-07-17T23:59:59
Geographic Extent
90.0000° |
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-180.0000° |
180.0000° |
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-90.0000° |