{"ob_id":46099,"uuid":"4c7e812010a441e8afe5f91cfc4e8b7d","title":"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.\r\n\r\nA 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.\r\n\r\nAs 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.\r\n\r\nThe outputs from autoCONSTRAINT, relevant to this paper, are contained in autoCONSTRAINT_outputs.nc. Specifically, chemical reactions, rate coefficients and radical names are provided.\r\n\r\nConcentrations, 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.","keywords":"Secondary organic aerosol, Computational simulation, Chemical kinetics, Organic chemistry, Photochemistry, Atmospheric Science, Atmospheric Chemistry","publicationState":"published","dataPublishedTime":"2026-07-07T09:00:06","doiPublishedTime":null,"updateFrequency":"","status":"planned","result_field":{"ob_id":"https://catalogue.ceda.ac.uk/api/v2/observations/46102/?format=json","dataPath":"/badc/deposited2026/SOAPRA","oldDataPath":[],"storageLocation":"internal","storageStatus":"online","volume":79087,"numberOfFiles":3,"fileFormat":"netcdf"},"timePeriod":"https://catalogue.ceda.ac.uk/api/v2/times/13253/?format=json","geographicExtent":"https://catalogue.ceda.ac.uk/api/v2/bboxes/529/?format=json","nonGeographicFlag":false,"phenomena":["https://catalogue.ceda.ac.uk/api/v2/phenomona/93896/?format=json","https://catalogue.ceda.ac.uk/api/v2/phenomona/93897/?format=json","https://catalogue.ceda.ac.uk/api/v2/phenomona/93898/?format=json","https://catalogue.ceda.ac.uk/api/v2/phenomona/93899/?format=json","https://catalogue.ceda.ac.uk/api/v2/phenomona/93900/?format=json","https://catalogue.ceda.ac.uk/api/v2/phenomona/93901/?format=json","https://catalogue.ceda.ac.uk/api/v2/phenomona/93902/?format=json"],"dataLineage":"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).","removedDataTime":null,"removedDataReason":"","language":"English","identifier_set":[],"projects":["https://catalogue.ceda.ac.uk/api/v2/projects/46101/?format=json"],"observationcollection_set":[],"responsiblepartyinfo_set":["https://catalogue.ceda.ac.uk/api/v2/rpis/220232/?format=json","https://catalogue.ceda.ac.uk/api/v2/rpis/220210/?format=json","https://catalogue.ceda.ac.uk/api/v2/rpis/220211/?format=json","https://catalogue.ceda.ac.uk/api/v2/rpis/220212/?format=json","https://catalogue.ceda.ac.uk/api/v2/rpis/220213/?format=json","https://catalogue.ceda.ac.uk/api/v2/rpis/220214/?format=json","https://catalogue.ceda.ac.uk/api/v2/rpis/220215/?format=json","https://catalogue.ceda.ac.uk/api/v2/rpis/220209/?format=json","https://catalogue.ceda.ac.uk/api/v2/rpis/220216/?format=json","https://catalogue.ceda.ac.uk/api/v2/rpis/220217/?format=json"],"procedureAcquisition":null,"procedureCompositeProcess":null,"procedureComputation":"https://catalogue.ceda.ac.uk/api/v2/computations/46100/?format=json","permissions":[{"ob_id":"https://catalogue.ceda.ac.uk/api/v2/observations/2526/?format=json","useLimitation":null,"accessConstraints":null,"accessCategory":"public","accessRoles":null,"label":"public: None group","licenceURL":"http://www.nationalarchives.gov.uk/doc/open-government-licence/version/3/","licenceClassifications":"any, attribution required"}],"discoveryKeywords":[]}