[CHNOSZ-commits] r640 - in pkg/CHNOSZ: . inst/extdata/OBIGT vignettes

[noreply at r-forge.r-project.org]

Author: jedick
Date: 2021-02-25 02:13:32 +0100 (Thu, 25 Feb 2021)
New Revision: 640

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
   pkg/CHNOSZ/vignettes/multi-metal.Rmd
Log:
OBIGT/inorganic_aq.csv: Use values from Table S2 of St Clair et al. (2019)


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2021-02-24 09:24:38 UTC (rev 639)
+++ pkg/CHNOSZ/DESCRIPTION	2021-02-25 01:13:32 UTC (rev 640)
@@ -1,6 +1,6 @@
 Date: 2021-02-24
 Package: CHNOSZ
-Version: 1.4.0-9
+Version: 1.4.0-10
 Title: Thermodynamic Calculations and Diagrams for Geochemistry
 Authors at R: c(
     person("Jeffrey", "Dick", , "j3ffdick at gmail.com", role = c("aut", "cre"),

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv	2021-02-24 09:24:38 UTC (rev 639)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv	2021-02-25 01:13:32 UTC (rev 640)
@@ -852,18 +852,18 @@
 Cu(CO3)2-2,NA,Cu(CO3)2-2,aq,SPD+19,NA,2020-10-05,cal,-250760,-321123,-30.47,-53.9,NA,NA,NA,NA,NA,8.4209,-14.014,3.6735,-2
 Pb(CO3)2-2,NA,Pb(CO3)2-2,aq,SPD+19,NA,2020-10-05,cal,-271913,-336371,2.76,-60.9,NA,NA,NA,NA,NA,-0.3186,-15.4399,3.1701,-2
 NaCO3-,NA,NaCO3-,aq,SPD+19,NA,2020-10-05,cal,-189567,-223464,-10.94,-8.82,NA,NA,NA,NA,NA,-12.4895,-4.8318,-1.4638,-1
-KCO3-,NA,KCO3-,aq,SPD+19,NA,2020-10-05,cal,-194807,-221063,17.89,-16.12,NA,NA,NA,NA,NA,-20.7896,-6.3182,-1.9005,-1
-LiCO3-,NA,LiCO3-,aq,SPD+19,NA,2020-10-05,cal,-197222,-239041,-42.81,-3.9,NA,NA,NA,NA,NA,-5.1587,-3.829,-0.9812,-1
-RbCO3-,NA,RbCO3-,aq,SPD+19,NA,2020-10-05,cal,-195096,-218275,31.05,-21.1,NA,NA,NA,NA,NA,-25.5442,-7.3327,-2.0998,-1
-NH4CO3-,NA,NH4CO3-,aq,SPD+19,NA,2020-10-05,cal,-146442,-191478,24.74,-2.36,NA,NA,NA,NA,NA,-13.681,-3.5153,-2.0042,-1
+KCO3-,NA,KCO3-,aq,SPD+19,NA,2021-02-25,cal,-194252,-215525,17.89,-16.12,NA,NA,NA,NA,NA,-20.7896,-6.3182,-1.9005,-1
+LiCO3-,NA,LiCO3-,aq,SPD+19,NA,2021-02-25,cal,-196650,-238469,-42.81,-3.9,NA,NA,NA,NA,NA,-5.1587,-3.829,-0.9812,-1
+RbCO3-,NA,RbCO3-,aq,SPD+19,NA,2021-02-25,cal,-194535,-218275,31.05,-21.1,NA,NA,NA,NA,NA,-25.5442,-7.3327,-2.0998,-1
+NH4CO3-,NA,NH4CO3-,aq,SPD+19,NA,2021-02-25,cal,-145926,-190926,24.74,-2.36,NA,NA,NA,NA,NA,-13.681,-3.5153,-2.0042,-1
 FeHCO3+,NA,FeHCO3+,aq,SPD+19,NA,2020-10-05,cal,-164158,-184997,11.5,55.02,NA,NA,NA,NA,NA,41.887,8.1736,0.377,1
-MnHCO3+,NA,MnHCO3+,aq,SPD+19,NA,2020-10-05,cal,-197142,-214597,23.97,63.57,NA,NA,NA,NA,NA,45.1584,9.9153,0.1882,1
+MnHCO3+,NA,MnHCO3+,aq,SPD+19,NA,2021-02-25,cal,-198070,-214597,23.97,63.57,NA,NA,NA,NA,NA,45.1584,9.9153,0.1882,1
 ZnHCO3+,NA,ZnHCO3+,aq,SPD+19,NA,2020-10-05,cal,-177692,-199910,10.27,60.81,NA,NA,NA,NA,NA,45.4479,9.3515,0.3957,1
 CuHCO3+,NA,CuHCO3+,aq,SPD+19,NA,2020-10-05,cal,-127117,-147520,14.38,59.97,NA,NA,NA,NA,NA,44.3866,9.1819,0.3334,1
 CdHCO3+,NA,CdHCO3+,aq,SPD+19,NA,2020-10-05,cal,-161571,-180938,22.33,64.92,NA,NA,NA,NA,NA,46.179,10.1903,0.2131,1
-PbHCO3+,NA,PbHCO3+,aq,SPD+19,NA,2020-10-05,cal,-148530,-160004,51.92,44.22,NA,NA,NA,NA,NA,29.9188,5.9737,-0.235,1
+PbHCO3+,NA,PbHCO3+,aq,SPD+19,NA,2021-02-25,cal,-149253,-160727,51.92,44.22,NA,NA,NA,NA,NA,29.9188,5.9737,-0.235,1
 CoHCO3+,NA,CoHCO3+,aq,SPD+19,NA,2020-10-05,cal,-156284,-178030,9.17,55.25,NA,NA,NA,NA,NA,42.3438,8.2195,0.4123,1
 NiHCO3+,NA,NiHCO3+,aq,SPD+19,NA,2020-10-05,cal,-154211,-176473,7.33,46.47,NA,NA,NA,NA,NA,37.4577,6.432,0.4401,1
 NaHCO3,NA,NaHCO3,aq,SPD+19,NA,2020-10-05,cal,-203093,-222193,38.69,47.88,NA,NA,NA,NA,NA,33.9093,6.7192,-0.0347,0
-KHCO3,NA,KHCO3,aq,SPD+19,NA,2020-10-05,cal,-207437,-223501,52.08,31.95,NA,NA,NA,NA,NA,22.7051,3.4743,-0.2375,0
-FeSO4,NA,FeSO4,aq,SPD+19,NA,2020-10-05,cal,-203784,-238961,-5.8,-28.4,NA,NA,NA,NA,NA,-10.8255,-8.819,-0.038,0
+KHCO3,NA,KHCO3,aq,SPD+19,NA,2021-02-25,cal,-207103,-219419,52.08,31.95,NA,NA,NA,NA,NA,22.7051,3.4743,-0.2375,0
+FeSO4,NA,FeSO4,aq,SPD+19,NA,2021-02-25,cal,-203129,-238307,-5.8,-28.4,NA,NA,NA,NA,NA,-10.8255,-8.819,-0.038,0

Modified: pkg/CHNOSZ/vignettes/multi-metal.Rmd
===================================================================
--- pkg/CHNOSZ/vignettes/multi-metal.Rmd	2021-02-24 09:24:38 UTC (rev 639)
+++ pkg/CHNOSZ/vignettes/multi-metal.Rmd	2021-02-25 01:13:32 UTC (rev 640)
@@ -529,8 +529,6 @@
 basis("H2S", logmS)
 nacl <- NaCl(T = T, P = "Psat", m_tot = m_NaCl)
 basis("Cl-", log10(nacl$m_Cl))
-# Use values for FeSO4(aq) from Table S2 of St Clair et al. (2019)
-mod.OBIGT("FeSO4", G = -203129, H = -238307)
 # Fe-bearing minerals
 species(Fe.cr)
 # Add aqueous species 20210220