Using Kgen to Generate Cross‐Verified Apparent Equilibrium Constants (K∗’s) for Palaeoseawater Carbonate Chemistry
Abstract Quantification of palaeo pH and palaeo CO2 from marine proxies requires the use of apparent equilibrium constants (K∗’s). The K∗’s required to calculate seawater carbonate chemistry are described by empirically determined calibrations, and for palaeoseawater these calibrations must be adjus...
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Wiley
2025-06-01
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| Series: | Geochemistry, Geophysics, Geosystems |
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| Online Access: | https://doi.org/10.1029/2023GC011417 |
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| author | Ross Whiteford Oscar Branson Dennis Mayk |
| author_facet | Ross Whiteford Oscar Branson Dennis Mayk |
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| collection | DOAJ |
| description | Abstract Quantification of palaeo pH and palaeo CO2 from marine proxies requires the use of apparent equilibrium constants (K∗’s). The K∗’s required to calculate seawater carbonate chemistry are described by empirically determined calibrations, and for palaeoseawater these calibrations must be adjusted to account for changes in seawater composition. There are a number of possible calibrations that can be used to calculate K∗’s, and each software package for calculating carbonate chemistry separately implements these K∗ calibrations, which are manually verified against previous implementations. Palaeo applications typically only implement a single calibration for each K∗, but have additional complexity from the need to adjust each calibration for changing seawater composition through time. The fragmented approach to K∗ calculation can result in unintended and difficult to resolve discrepancies between outputs calculated by different pieces of software. We present “Kgen,” a synchronised collection of three pieces of software to consistently calculate palaeoseawater K∗’s in Python, R, and Matlab. Kgen provides a simple, and nearly identical interface in each language. Through use of a Continuous Integration/Continuous Delivery (CI/CD) pipeline, Kgen guarantees consistent outputs between languages by automatically cross‐checking results from all three implementations. Unifying the approach to K∗ calculation in this way provides an extensible platform for verifiable K∗ generation for palaeoseawater, which can be integrated into existing carbon speciation calculators to improve the consistency of results. |
| format | Article |
| id | doaj-art-1a3c055cdc01452fbcdbdff535ea6a47 |
| institution | OA Journals |
| issn | 1525-2027 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Wiley |
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| series | Geochemistry, Geophysics, Geosystems |
| spelling | doaj-art-1a3c055cdc01452fbcdbdff535ea6a472025-08-20T02:35:31ZengWileyGeochemistry, Geophysics, Geosystems1525-20272025-06-01266n/an/a10.1029/2023GC011417Using Kgen to Generate Cross‐Verified Apparent Equilibrium Constants (K∗’s) for Palaeoseawater Carbonate ChemistryRoss Whiteford0Oscar Branson1Dennis Mayk2University of St Andrews St Andrews UKDepartment of Earth Sciences University of Cambridge Cambridge UKDepartment of Earth Sciences University of Cambridge Cambridge UKAbstract Quantification of palaeo pH and palaeo CO2 from marine proxies requires the use of apparent equilibrium constants (K∗’s). The K∗’s required to calculate seawater carbonate chemistry are described by empirically determined calibrations, and for palaeoseawater these calibrations must be adjusted to account for changes in seawater composition. There are a number of possible calibrations that can be used to calculate K∗’s, and each software package for calculating carbonate chemistry separately implements these K∗ calibrations, which are manually verified against previous implementations. Palaeo applications typically only implement a single calibration for each K∗, but have additional complexity from the need to adjust each calibration for changing seawater composition through time. The fragmented approach to K∗ calculation can result in unintended and difficult to resolve discrepancies between outputs calculated by different pieces of software. We present “Kgen,” a synchronised collection of three pieces of software to consistently calculate palaeoseawater K∗’s in Python, R, and Matlab. Kgen provides a simple, and nearly identical interface in each language. Through use of a Continuous Integration/Continuous Delivery (CI/CD) pipeline, Kgen guarantees consistent outputs between languages by automatically cross‐checking results from all three implementations. Unifying the approach to K∗ calculation in this way provides an extensible platform for verifiable K∗ generation for palaeoseawater, which can be integrated into existing carbon speciation calculators to improve the consistency of results.https://doi.org/10.1029/2023GC011417equilibrium constantsK*'scarbonate chemistry |
| spellingShingle | Ross Whiteford Oscar Branson Dennis Mayk Using Kgen to Generate Cross‐Verified Apparent Equilibrium Constants (K∗’s) for Palaeoseawater Carbonate Chemistry Geochemistry, Geophysics, Geosystems equilibrium constants K*'s carbonate chemistry |
| title | Using Kgen to Generate Cross‐Verified Apparent Equilibrium Constants (K∗’s) for Palaeoseawater Carbonate Chemistry |
| title_full | Using Kgen to Generate Cross‐Verified Apparent Equilibrium Constants (K∗’s) for Palaeoseawater Carbonate Chemistry |
| title_fullStr | Using Kgen to Generate Cross‐Verified Apparent Equilibrium Constants (K∗’s) for Palaeoseawater Carbonate Chemistry |
| title_full_unstemmed | Using Kgen to Generate Cross‐Verified Apparent Equilibrium Constants (K∗’s) for Palaeoseawater Carbonate Chemistry |
| title_short | Using Kgen to Generate Cross‐Verified Apparent Equilibrium Constants (K∗’s) for Palaeoseawater Carbonate Chemistry |
| title_sort | using kgen to generate cross verified apparent equilibrium constants k∗ s for palaeoseawater carbonate chemistry |
| topic | equilibrium constants K*'s carbonate chemistry |
| url | https://doi.org/10.1029/2023GC011417 |
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