PyCO2SYS v1.7: marine carbonate system calculations in Python
PyCO2SYS v1.7: marine carbonate system calculations in Python
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PyCO2SYS v1.7：Python 中的海洋碳酸盐系统计算
DOI：
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发表时间：
2021
期刊：
影响因子：
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通讯作者：
D. Pierrot
中科院分区：
文献类型：
--
作者：
M. Humphreys;E. Lewis;Jonathan D. Sharp;D. Pierrot
海洋溶解无机碳（TC）是在人类时间尺度上与大气相互作用最大的碳库。由于人为二氧化碳（CO2）的吸收，海洋温度正在增加，因此海水pH值正在下降。海洋和大气之间的二氧化碳交换以及pH值响应都是由一组通过化学平衡相互作用的参数控制的，这些参数统称为海洋碳酸盐系统。为了研究这些过程，通常测量至少两个海洋碳酸盐系统的参数——最常见的是两个来自5tc，总碱度（at）， pH和海水CO2逸度（fCO2；或分压，pCO2，或干空气摩尔分数，xCO2）——从中可以计算其余参数并求解海水的平衡状态。有几个软件工具可以执行这些计算，但是对于Python（一种流行的科学编程语言），以前没有功能齐全且经过严格验证的工具。在这里，我们介绍PyCO2SYS，一个旨在填补这一功能空白的Python包。我们描述了PyCO2SYS中继承自现有CO2SYS软件家族的元素，并解释了随后的10个调整和改进。例如，PyCO2SYS使用自动微分法求解海相碳酸盐体系，计算化学缓冲因子，确保每个溶质和反应的影响都准确地包含在其所有结果中。我们通过内部一致性测试和与其他软件的比较来验证PyCO2SYS，表明PyCO2SYS产生的结果要么几乎相同，要么由于已知的原因而不同，对于所有实际目的而言，差异可以忽略不计。我们讨论了在发展过程中出现的新见解，例如海洋碳酸盐岩体系不能从总碱度和碳酸盐岩离子参数对中明确地求解。最后，对PyCO2SYS的发展前景进行了展望，并讨论了PyCO2SYS和其他解决海相碳酸盐岩体系问题的软件的发展前景。PyCO2SYS的代码在GNU通用公共许可证v3下通过GitHub （https://github.com/mvdh7/PyCO2SYS）发布，在Zenodo上存档（Humphreys et al., 2021），并在线记录（https://PyCO2SYS.readthedocs.io）。1 20 https://doi.org/10.5194/gmd-2021-159预印本。讨论开始时间：2021年6月8日c©作者2021。CC BY 4.0许可。
Oceanic dissolved inorganic carbon (TC) is the largest pool of carbon that interacts considerably with the atmosphere on human timescales. Oceanic TC is increasing through uptake of anthropogenic carbon dioxide (CO2), and seawater pH is decreasing as a consequence. Both the exchange of CO2 between ocean and atmosphere and the pH response are governed by a set of parameters that interact through chemical equilibria, collectively known as the marine carbonate system. To investigate these processes, at least two of the marine carbonate system’s parameters are typically measured — most commonly, two from 5 TC, total alkalinity (AT), pH, and seawater CO2 fugacity (fCO2 ; or its partial pressure, pCO2 , or its dry-air mole fraction, xCO2 ) — from which the remaining parameters can be calculated and the equilibrium state of seawater solved. Several software tools exist to carry out these calculations, but no fully functional and rigorously validated tool was previously available for Python, a popular scientific programming language. Here, we present PyCO2SYS, a Python package intended to fill this capability gap. We describe the elements of PyCO2SYS that have been inherited from the existing CO2SYS family of software and explain 10 subsequent adjustments and improvements. For example, PyCO2SYS uses automatic differentiation to solve the marine carbonate system and calculate chemical buffer factors, ensuring that the effect of every solute and reaction is accurately included in all its results. We validate PyCO2SYS with internal consistency tests and comparisons against other software, showing that PyCO2SYS produces results that are either virtually identical or different for known reasons, with the differences negligible for all practical purposes. We discuss new insights that arose during the development process, for example that the marine car15 bonate system cannot be unambiguously solved from the total alkalinity and carbonate ion parameter pair. Finally, we consider potential future developments to PyCO2SYS and discuss the outlook for this and other software for solving the marine carbonate system. The code for PyCO2SYS is distributed via GitHub (https://github.com/mvdh7/PyCO2SYS) under the GNU General Public License v3, archived on Zenodo (Humphreys et al., 2021), and documented online (https://PyCO2SYS.readthedocs.io). 1 20 https://doi.org/10.5194/gmd-2021-159 Preprint. Discussion started: 8 June 2021 c © Author(s) 2021. CC BY 4.0 License.
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