data for the paper: Calculation of Sechenov constants for aqueous electrolytes: a new gas solubility model
Description
The file “Supplementary Data.xlsm” (Excel workbook with "DataGenerator" macro) contains 9 worksheets: "Declaration" - description of data; "References" – list of references; "Calc_Raw" - a set of experimental data (more than 1,600 values of Sechenov constants), as well as a template used to generate a worksheet in a format convenient for searching for parameters; "Figures" - figures mentioned in the text of the article; "Tables" - Tables mentioned in the text of the article and additional data for section 4.5; "LogAdditivity" - the derivation of Eq. (8) is presented; "Calc_Data_WSnpar" - a worksheet for finding parameters of a WSnpar model; "Calc_Data_NEW" - a worksheet for finding parameters of a New model and calculating statistics; "Calc_Data_NEW-T" - demonstrates the results of calculating temperature dependencies. The file includes the "DataGenerator" macro for converting the data set on the "Calc_Raw" worksheet into a format convenient for searching for parameters ("Calc_Data") and calculating some statistics. To reproduce the parameter significance analysis, the Excel add-in matrix.xla [MyExcelRoutines. The matrix.xla add-in. Blogger. Theme images by gaffera. https://myxlroutines.blogspot.com/2016/05/the-matrixxla-add-in.html, 2016] must be installed. This add-in implements the Singular Value Decomposition (SVD) method for calculating the inverse of the XᵀX matrix.
Files
Steps to reproduce
1. Hardware & Software Requirements: Microsoft Excel version 2007 or later is required to open the files. The primary spreadsheet contains VBA macros. The macros do not use proprietary code or external links. 2. Execution Steps: To transform the raw Sechenov constants dataset from the "Calc_Raw" worksheet into a format suitable for model parameter estimation and residual deviation analysis, use the "DataGenerator" macro (Developer -> Macros -> DataGenerator -> Run). The output will be displayed exclusively on the "Calc_Data" worksheet, which follows a layout similar to the "Calc_Data_WSnpar" and "Calc_Data_NEW" sheets. A detailed description of this macro is available on the "Declaration" worksheet. To transfer plots from the "Calc_Data_NEW" worksheet and adapt them to the "Calc_Data" worksheet, you can use the "renameLocalGraph" macro.
Institutions
Categories
Funders
- The Ministry of Education and Science of the Russian FederationFederal Research Center “Computer Science and Control” of the Russian Academy of SciencesMoscow, Moscow