[CHNOSZ-commits] r694 - in pkg/CHNOSZ: . R inst/extdata/OBIGT vignettes

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Thu Feb 3 14:24:58 CET 2022 

Author: jedick
Date: 2022-02-03 14:24:57 +0100 (Thu, 03 Feb 2022)
New Revision: 694

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/R/util.data.R
   pkg/CHNOSZ/inst/extdata/OBIGT/GEMSFIT.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
   pkg/CHNOSZ/vignettes/OBIGT.Rmd
   pkg/CHNOSZ/vignettes/OBIGT.bib
Log:
Corrections to OBIGT/GEMSFIT.csv


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2022-02-03 12:13:18 UTC (rev 693)
+++ pkg/CHNOSZ/DESCRIPTION	2022-02-03 13:24:57 UTC (rev 694)
@@ -1,6 +1,6 @@
 Date: 2022-02-03
 Package: CHNOSZ
-Version: 1.4.1-19
+Version: 1.4.1-20
 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/R/util.data.R
===================================================================
--- pkg/CHNOSZ/R/util.data.R	2022-02-03 12:13:18 UTC (rev 693)
+++ pkg/CHNOSZ/R/util.data.R	2022-02-03 13:24:57 UTC (rev 694)
@@ -271,6 +271,7 @@
     else if(what=="SUPCRT92") tdata <- read.csv(system.file("extdata/OBIGT/SUPCRT92.csv", package="CHNOSZ"), as.is=TRUE)
     else if(what=="AS04") tdata <- read.csv(system.file("extdata/OBIGT/AS04.csv", package="CHNOSZ"), as.is=TRUE)
     else if(what=="AkDi") tdata <- read.csv(system.file("extdata/OBIGT/AkDi.csv", package="CHNOSZ"), as.is=TRUE)
+    else if(what=="GEMSFIT") tdata <- read.csv(system.file("extdata/OBIGT/GEMSFIT.csv", package="CHNOSZ"), as.is=TRUE)
     ntot <- nrow(tdata)
     # where to keep the results
     DCp <- DV <- DG <- rep(NA,ntot)
@@ -306,6 +307,8 @@
   out <- rbind(out, checkfun("DEW"))
   out <- rbind(out, checkfun("SLOP98"))
   out <- rbind(out, checkfun("SUPCRT92"))
+  out <- rbind(out, checkfun("AS04"))
+  out <- rbind(out, checkfun("GEMSFIT"))
   # set differences within a tolerance to NA
   out$DCp[abs(out$DCp) < 1] <- NA
   out$DV[abs(out$DV) < 1] <- NA

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/GEMSFIT.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/GEMSFIT.csv	2022-02-03 12:13:18 UTC (rev 693)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/GEMSFIT.csv	2022-02-03 13:24:57 UTC (rev 694)
@@ -1,24 +1,24 @@
 name,abbrv,formula,state,ref1,ref2,date,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
-Al+3,NA,Al+3,aq,MWKH16,MWKL17.1,2022-02-01,cal,-116298.8,,-81.2,-28.523,45.3,-3.3984,-16.0789,12.0699,-2.1143,14.4295,-8.8523,2.7403,3
-AlOH+2,NA,AlOH+2,aq,MWKH16,MWKL17.1,2022-02-01,cal,-166238.3,,-43.291,-8.948,-20.6,-0.4532,-8.8878,9.2434,-2.4116,15.4131,-4.8618,1.5897,2
-Al(OH)2+,NA,Al(OH)2+,aq,MWKH16,MWKL17.1,2022-02-01,cal,-214696.9,,-6.58,9.766,3.85,2.4944,-1.6909,6.4146,-2.7091,16.7439,-1.0465,0.5324,1
-Al(OH)3,NA,Al(OH)3,aq,MWKH16,MWKL17.1,2022-02-01,cal,-264295.7,,1.233,59.407,30.7,6.1977,8.2816,2.495,-3.1214,71.1003,-1.0644,1.0461,0
-Al(OH)4-,NA,Al(OH)4-,aq,MWKH16,MWKL17.1,2022-02-01,cal,-311925.7,,24.749,23.074,46.3,8.4938,12.9576,0.657,-3.3147,55.7265,-11.4047,1.0403,-1
-NaAl(OH)4,NA,NaAl(OH)4,aq,MWKH16,MWKL17.1,2022-02-01,cal,-373346.8,,48.8,32.161,53.6,9.1267,14.3411,0.1121,-3.3719,60.7157,-14.0523,0,0
-AlH3SiO4+2,NA,AlH3SiO4+2,aq,MWKH16,MWKL17.1,2022-02-01,cal,-426008.8,,13.571,-71.862,13.96,0.16,-7.23,8.61,-2.48,37.07,-49.66,0.88,2
-KAlO2,NA,KAlO2,aq,MWKH16,MWKL17.1,2022-02-01,cal,-262938.3,,35.7,4.314,31.14,6.007,6.8858,3.0436,-3.0637,1.394,1.212,-0.05,0
-K+,NA,K+,aq,MWKH16,MWKL17.1,2022-02-01,cal,-66173.5,,24.149,2.005,9.01,3.559,-1.473,5.435,-2.712,7.4,-1.791,0.1927,1
+Al+3,NA,Al+3,aq,TS01.1,MWKL17.1,2022-02-01,cal,-116298.8,,-81.2,-28.523,-45.3,-3.3984,-16.0789,12.0699,-2.1143,14.4295,-8.8523,2.7403,3
+AlOH+2,NA,AlOH+2,aq,TS01.1,MWKL17.1,2022-02-01,cal,-166238.3,,-43.291,-8.948,-20.6,-0.4532,-8.8878,9.2434,-2.4116,15.4131,-4.8618,1.5897,2
+Al(OH)2+,NA,Al(OH)2+,aq,TS01.1,MWKL17.1,2022-02-01,cal,-214696.9,,-6.58,9.766,3.85,2.4944,-1.6909,6.4146,-2.7091,16.7439,-1.0465,0.5324,1
+Al(OH)3,NA,Al(OH)3,aq,MWKH16.1,MWKL17.1,2022-02-01,cal,-264295.7,,1.233,59.407,30.7,6.1977,8.2816,2.495,-3.1214,71.1003,-1.0644,1.0461,0
+Al(OH)4-,NA,Al(OH)4-,aq,TS01.1,MWKL17.1,2022-02-01,cal,-311925.7,,24.749,23.074,46.3,8.4938,12.9576,0.657,-3.3147,55.7265,-11.4047,1.0403,-1
+NaAl(OH)4,NA,NaAl(OH)4,aq,TS01.1,MWKL17.1,2022-02-01,cal,-373346.8,,48.8,32.161,53.6,9.1267,14.3411,0.1121,-3.3719,60.7157,-14.0523,0,0
+AlH3SiO4+2,NA,AlH3SiO4+2,aq,TS01.1,MWKL17.1,2022-02-01,cal,-426008.8,,13.571,-71.862,-13.96,0.16,-7.23,8.61,-2.48,37.07,-49.66,0.88,2
+KAlO2,NA,KAlO2,aq,PH97,MWKL17.1,2022-02-01,cal,-262938.3,,35.7,4.314,31.14,6.007,6.8858,3.0436,-3.0637,1.394,1.212,-0.05,0
+K+,NA,K+,aq,SH88.4,MWKL17.1,2022-02-01,cal,-66173.5,,24.149,2.005,9.01,3.559,-1.473,5.435,-2.712,7.4,-1.791,0.1927,1
 KOH,NA,KOH,aq,MWKH16,MWKL17.1,2022-02-01,cal,-103162.8,,21.654,9.912,14.1,3.7562,1.39,5.2037,-2.8365,13.499,-1.0192,0.1665,0
 KCl,NA,KCl,aq,MWKH16,MWKL17.1,2022-02-01,cal,-96204.8,,43.537,7.964,29.9,5.8341,7.055,2.9771,-3.0707,-5.7084,7.6228,0.1996,0
-Na+,NA,Na+,aq,MWKH16,MWKL17.1,2022-02-01,cal,-61219.4,,13.96,9.111,-1.21,1.839,-2.285,3.256,-2.726,18.18,-2.981,0.3306,1
+Na+,NA,Na+,aq,SH88.4,MWKL17.1,2022-02-01,cal,-61219.4,,13.96,9.111,-1.21,1.839,-2.285,3.256,-2.726,18.18,-2.981,0.3306,1
 NaOH,NA,NaOH,aq,MWKH16,MWKL17.1,2022-02-01,cal,-98366.9,,10.134,27.127,-0.23,1.7792,-3.4372,7.101,-2.6369,22.8222,2.6543,0.1189,0
 NaCl,NA,NaCl,aq,MWKH16,MWKL17.1,2022-02-01,cal,-91554.5,,26.482,11.358,24,5.0828,4.629,3.9306,-2.9704,13.6339,-0.7212,0.0889,0
-NaHSiO3,NA,NaHSiO3,aq,MWKH16,MWKL17.1,2022-02-01,cal,-306641.3,,10,24.606,12.73,3.4928,0.75,5.4483,-2.81,20.2395,1.9785,-0.038,0
-HSiO3-,NA,HSiO3-,aq,MWKH16,MWKL17.1,2022-02-01,cal,-242632.6,,4.708,-9.195,5,3.309,-0.5201,5.9467,-2.7575,15,-4.9202,1.5583,-1
-SiO2,NA,SiO2,aq,MWKH16,MWKL17.1,2022-02-01,cal,-199340.6,,18,-76.119,16.1,1.9,1.7,20,-2.7,29.1,-51.2,0.1291,0
-Cl-,NA,Cl-,aq,MWKH16,MWKL17.1,2022-02-01,cal,-31379.1,,13.561,29.276,17.34,4.032,4.801,5.563,-2.847,-4.4,-5.714,1.456,-1
+NaHSiO3,NA,NaHSiO3,aq,SSH97.5,MWKL17.1,2022-02-01,cal,-306641.3,,10,24.606,12.73,3.4928,0.75,5.4483,-2.81,20.2395,1.9785,-0.038,0
+HSiO3-,NA,HSiO3-,aq,MWKH16.1,MWKL17.1,2022-02-01,cal,-242632.6,,4.708,-9.195,5,3.309,-0.5201,5.9467,-2.7575,15,-4.9202,1.5583,-1
+SiO2,NA,SiO2,aq,SHS89.1,MWKL17.1,2022-02-01,cal,-199340.6,,18,-76.119,16.1,1.9,1.7,20,-2.7,29.1,-51.2,0.1291,0
+Cl-,NA,Cl-,aq,SH88.4,MWKL17.1,2022-02-01,cal,-31379.1,,13.561,-29.276,17.34,4.032,4.801,5.563,-2.847,-4.4,-5.714,1.456,-1
 HCl,NA,HCl,aq,MWKH16,MWKL17.1,2022-02-01,cal,-30411.1,,0.421,35.731,16.4,16.1573,-11.4311,-46.1866,-2.3036,46.4716,-5.2811,0,0
-OH-,NA,OH-,aq,MWKH16,MWKL17.1,2022-02-01,cal,-37594.9,,-2.56,32.586,-4.71,1.2527,0.0738,1.8423,-2.7821,4.15,-10.346,1.7246,-1
+OH-,NA,OH-,aq,SH88.4,MWKL17.1,2022-02-01,cal,-37594.9,,-2.56,-32.586,-4.71,1.2527,0.0738,1.8423,-2.7821,4.15,-10.346,1.7246,-1
 CaOH+,NA,CaOH+,aq,MWKL17,NA,2022-02-01,cal,-171307.4,,8.717,-18.74,10.96,3.9385,-1.1019,6.1831,-2.7334,-9.5888,-2.6253,0.419,1
 CaCl+,NA,CaCl+,aq,MWKL17,NA,2022-02-01,cal,-164745.9,,-0.71,17.526,5.56,2.7406,-1.0897,6.1783,-2.734,21.588,0.524,0.5626,1
 CaCl2,NA,CaCl2,aq,MWKL17,NA,2022-02-01,cal,-190246.2,,16.188,30.956,32.65,6.2186,7.4024,2.8406,-3.085,23.9609,3.272,-0.038,0

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv	2022-02-03 12:13:18 UTC (rev 693)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv	2022-02-03 13:24:57 UTC (rev 694)
@@ -62,7 +62,7 @@
 NH3,NA,NH3,aq,SHS89,NA,1987-07-13,cal,-6383,-19440,25.77,15.63,24.43,5.0911,2.797,8.6248,-2.8946,20.3,-1.17,-0.05,0
 H2S,NA,H2S,aq,SHS89,NA,1987-06-26,cal,-6673,-9001,30,42.88,34.92,6.5097,6.7724,5.9646,-3.059,32.3,4.73,-0.1,0
 B(OH)3,NA,B(OH)3,aq,SHS89,NA,1987-07-13,cal,-231540,-256820,37,12,39.22,7.0643,8.8547,3.5844,-3.1451,11.3568,-0.5902,-0.2,0
-SiO2,NA,SiO2,aq,SHS89.1,NA,1989-01-13,cal,-199190,-209775,18,-76.1,16.1,1.9,1.7,20,-2.7,29.1,-51.2,0.1291,0
+SiO2,NA,SiO2,aq,SHS89,NA,1989-01-13,cal,-199190,-209775,18,-76.1,16.1,1.9,1.7,20,-2.7,29.1,-51.2,0.1291,0
 H3PO4,NA,H3PO4,aq,SHS89,NA,1987-07-11,cal,-273100,-307920,38,23.6,48.1,8.2727,12.4182,0.8691,-3.2924,17.9708,1.7727,-0.22,0
 Ne,NA,Ne,aq,SHS89,NA,1987-07-13,cal,4565,-870,16.74,39.7,20.4,4.4709,3.1352,4.5177,-2.9086,27.0977,5.0523,-0.2535,0
 Kr,NA,Kr,aq,SHS89,NA,1987-07-13,cal,3554,-3650,15.06,57.6,33.5,6.2721,7.5333,2.7891,-3.0904,37.8226,8.6985,-0.2281,0

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2022-02-03 12:13:18 UTC (rev 693)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2022-02-03 13:24:57 UTC (rev 694)
@@ -28,9 +28,9 @@
 SH88.1,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036","values of GHS",https://doi.org/10.1016/0016-7037(88)90181-0
 SH88.2,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036",H<sub>2</sub>AsO<sub>3</sub><sup>-</sup>,https://doi.org/10.1016/0016-7037(88)90181-0
 SH88.3,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036",Ag<sup>+</sup>,https://doi.org/10.1016/0016-7037(88)90181-0
-SH88.4,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036",Ca<sup>+2</sup> and Mg<sup>+2</sup>,https://doi.org/10.1016/0016-7037(88)90181-0
+SH88.4,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036","K<sup>+</sup>, Na<sup>+</sup>, Ca<sup>+2</sup>, Mg<sup>+2</sup>, Cl<sup>-</sup>, and OH<sup>-</sup>",https://doi.org/10.1016/0016-7037(88)90181-0
 SHS89,"E. L. Shock, H. C. Helgeson and D. A. Sverjensky",1989,"Geochim. Cosmochim. Acta 53, 2157-2183","inorganic neutral species",https://doi.org/10.1016/0016-7037(89)90341-4
-SHS89.1,"E. L. Shock, H. C. Helgeson and D. A. Sverjensky",1989,"Geochim. Cosmochim. Acta 53, 2157-2183","aqueous SiO<sub>2</sub>",https://doi.org/10.1016/0016-7037(89)90341-4
+SHS89.1,"E. L. Shock, H. C. Helgeson and D. A. Sverjensky",1989,"Geochim. Cosmochim. Acta 53, 2157-2183","SiO<sub>2</sub>",https://doi.org/10.1016/0016-7037(89)90341-4
 Ber90,"R. G. Berman",1990,"Am. Mineral. 75, 328-344",annite,http://ammin.geoscienceworld.org/content/75/3-4/328
 Ber90.1,"R. G. Berman",1990,"Am. Mineral. 75, 328-344","almandine and ilmenite: modified H and/or S",http://ammin.geoscienceworld.org/content/75/3-4/328
 Eva90,"B. W. Evans",1990,"Lithos 25, 3-23","glaucophane and pumpellyite",https://doi.org/10.1016/0024-4937(90)90003-J
@@ -77,6 +77,7 @@
 MS97,"T. M. McCollom and E. L. Shock",1997,"Geochim. Cosmochim. Acta 61, 4375-4391","MgSO<sub>4</sub>, NaSO<sub>4</sub><sup>-</sup>, and HCl",https://doi.org/10.1016/S0016-7037(97)00241-X
 MS97.1,"T. M. McCollom and E. L. Shock",1997,"Geochim. Cosmochim. Acta 61, 4375-4391",sulfur,https://doi.org/10.1016/S0016-7037(97)00241-X
 MS97.2,"T. M. McCollom and E. L. Shock",1997,"Geochim. Cosmochim. Acta 61, 4375-4391","aqueous HCl",https://doi.org/10.1016/S0016-7037(97)00241-X
+PH97,"V. A. Pokrovskii and H. C. Helgeson",1997,"Chem. Geol. 137, 221-242",KAl<sub>2</sub>O,https://doi.org/10.1016/S0009-2541(96)00167-2
 SSWS97,"E. L. Shock, D. C. Sassani et al.",1997,"Geochim. Cosmochim. Acta 61, 907-950","aqueous ions and hydroxide complexes",https://doi.org/10.1016/S0016-7037(96)00339-0
 SSWS97.1,"E. L. Shock, D. C. Sassani et al.",1997,"Geochim. Cosmochim. Acta 61, 907-950","zincite and litharge",https://doi.org/10.1016/S0016-7037(96)00339-0
 SSWS97.2,"E. L. Shock, D. C. Sassani et al.",1997,"Geochim. Cosmochim. Acta 61, 907-950","Au<sup>+</sup> and Cu<sup>+</sup>",https://doi.org/10.1016/S0016-7037(96)00339-0
@@ -88,7 +89,7 @@
 SSH97.2,"D. A. Sverjensky, E. L. Shock and H. C. Helgeson",1997,"Geochim. Cosmochim. Acta 61, 1359-1412",HSiO<sub>3</sub><sup>-</sup>,https://doi.org/10.1016/S0016-7037(97)00009-4
 SSH97.3,"D. A. Sverjensky, E. L. Shock and H. C. Helgeson",1997,"Geochim. Cosmochim. Acta 61, 1359-1412","Au-, Ag-, Cu- and Zn-chloride complexes",https://doi.org/10.1016/S0016-7037(97)00009-4
 SSH97.4,"D. A. Sverjensky, E. L. Shock and H. C. Helgeson",1997,"Geochim. Cosmochim. Acta 61, 1359-1412","Zn-acetate complexes",https://doi.org/10.1016/S0016-7037(97)00009-4
-SSH97.5,"D. A. Sverjensky, E. L. Shock and H. C. Helgeson",1997,"Geochim. Cosmochim. Acta 61, 1359-1412",CaHSiO<sub>3</sub><sup>+</sup> and MgHSiO<sub>3</sub><sup>+</sup>,https://doi.org/10.1016/S0016-7037(97)00009-4
+SSH97.5,"D. A. Sverjensky, E. L. Shock and H. C. Helgeson",1997,"Geochim. Cosmochim. Acta 61, 1359-1412","NaHSiO<sub>3</sub>, CaHSiO<sub>3</sub><sup>+</sup>, and MgHSiO<sub>3</sub><sup>+</sup>",https://doi.org/10.1016/S0016-7037(97)00009-4
 SSB97,"E. L. Shock, D. C. Sassani and H. Betz",1997,"Geochim. Cosmochim. Acta 61, 4245-4266","uranium species",https://doi.org/10.1016/S0016-7037(97)00240-8
 SSB97.1,"E. L. Shock, D. C. Sassani and H. Betz",1997,"Geochim. Cosmochim. Acta 61, 4245-4266",uraninite,https://doi.org/10.1016/S0016-7037(97)00240-8
 TSD97,"Y. Tardy, R. Schaul, J. Duplay",1997,"C. R. Acad. Sci. Paris 324, 969-976","humic acid, microflora, and plants",https://doi.org/10.1016/S1251-8050(97)83981-X
@@ -126,6 +127,7 @@
 Ste01,"A. Stefansson",2001,"Chem. Geol. 172, 225-250","aqueous H<sub>4</sub>SiO<sub>4</sub>",https://doi.org/10.1016/S0009-2541(00)00263-1
 SSW01,"M. D. Schulte, E. L. Shock and R. H. Wood",2001,"Geochim. Cosmochim. Acta 65, 3919-3930","AsH<sub>3</sub>, CF<sub>4</sub>, CH<sub>3</sub>F, Cl<sub>2</sub>, ClO<sub>2</sub>, N<sub>2</sub>O, NF<sub>3</sub>, NO, PH<sub>3</sub>, and SF<sub>6</sub>",https://doi.org/10.1016/S0016-7037(01)00717-7
 TS01,"B. Tagirov and J. Schott",2001,"Geochim. Cosmochim. Acta 65, 3965-3992","aqueous Al<sup>+3</sup> and complexes",https://doi.org/10.1016/S0016-7037(01)00705-0
+TS01.1,"B. Tagirov and J. Schott",2001,"Geochim. Cosmochim. Acta 65, 3965-3992","aqueous Al species",https://doi.org/10.1016/S0016-7037(01)00705-0
 VPT01,"O. Vidal, T. Parra and F. Trotet",2001,"Am. J. Sci. 301, 557-592","daphnite and Mg-amesite",https://doi.org/10.2475/ajs.301.6.557
 GKL02,"R. N. Goldberg et al.",2002,"J. Phys. Chem. Ref. Data 31, 231-370","glycine, diglycine, and triglycine (+1 and -1 ions) GHS",https://doi.org/10.1063/1.1416902
 AD03.1,"N. N. Akinfiev and L. W. Diamond",2003,"Geochim. Cosmochim. Acta 67, 613-629","dissolved gas species; parameters estimated from the experimental Henry's constant",https://doi.org/10.1016/S0016-7037(02)01141-9
@@ -209,7 +211,8 @@
 TBB15,"B. R. Tagirov et al.",2015,"Geochem. Int. 53, 327-340","Pt<sup>+2</sup> and complexes",https://doi.org/10.1134/S0016702915040084
 CS16,"P. A. Canovas III and E. L. Shock",2016,"Geochim. Cosmochim. Acta 195, 293-322","citric acid cycle metabolites",https://doi.org/10.1016/j.gca.2016.08.028
 CS16.1,"P. A. Canovas III and E. L. Shock",2016,"Geochim. Cosmochim. Acta 195, 293-322","citric acid species HKF a<sub>1</sub>--a<sub>4</sub> parameters",https://doi.org/10.1016/j.gca.2016.08.028
-MWKH16,"G. D. Miron et al.",2016,"Geochim. Cosmochim. Acta 187, 41-78","aqueous species in the system Na-K-Al-Si-O-H-Cl",https://doi.org/10.1016/j.gca.2016.04.026
+MWKH16,"G. D. Miron et al.",2016,"Geochim. Cosmochim. Acta 187, 41-78","aqueous NaCl, NaOH, KCl, KOH, and HCl based on new conductance experiments",https://doi.org/10.1016/j.gca.2016.04.026
+MWKH16.1,"G. D. Miron et al.",2016,"Geochim. Cosmochim. Acta 187, 41-78","Al(OH)<sub>3</sub> and HSiO<sub>3</sub><sup>-</sup> derived from literature data",https://doi.org/10.1016/j.gca.2016.04.026
 ZZL+16,"K. Zimmer et al.",2016,"Comp. Geosci. 90, 97-111","data listed in spronsbl.dat",https://doi.org/10.1016/j.cageo.2016.02.013
 ZZL+16.1,"K. Zimmer et al.",2016,"Comp. Geosci. 90, 97-111","As(α): V listed in spronsbl.dat",https://doi.org/10.1016/j.cageo.2016.02.013
 ZZL+16.2,"K. Zimmer et al.",2016,"Comp. Geosci. 90, 97-111","Cp parameters listed in spronsbl.dat",https://doi.org/10.1016/j.cageo.2016.02.013

Modified: pkg/CHNOSZ/vignettes/OBIGT.Rmd
===================================================================
--- pkg/CHNOSZ/vignettes/OBIGT.Rmd	2022-02-03 12:13:18 UTC (rev 693)
+++ pkg/CHNOSZ/vignettes/OBIGT.Rmd	2022-02-03 13:24:57 UTC (rev 694)
@@ -62,8 +62,8 @@
   OpenDiv("aqueous-organic");
   OpenDiv("aqueous-biotic");
   OpenDiv("solid-inorganic");
+  OpenDiv("solid-organic");
   OpenDiv("solid-Berman");
-  OpenDiv("solid-organic");
   OpenDiv("gas-inorganic");
   OpenDiv("gas-organic");
   OpenDiv("liquid-organic");
@@ -83,8 +83,8 @@
   CloseDiv("aqueous-organic");
   CloseDiv("aqueous-biotic");
   CloseDiv("solid-inorganic");
+  CloseDiv("solid-organic");
   CloseDiv("solid-Berman");
-  CloseDiv("solid-organic");
   CloseDiv("gas-inorganic");
   CloseDiv("gas-organic");
   CloseDiv("liquid-organic");
@@ -203,7 +203,7 @@
 <!-- All buttons at top -->
 
 ### Aqueous Species <button id="B-aqueous-H2O" onclick='ToggleDiv("aqueous-H2O")'>H2O</button> <button id="B-aqueous-inorganic" onclick='ToggleDiv("aqueous-inorganic")'>Inorganic</button> <button id="B-aqueous-organic" onclick='ToggleDiv("aqueous-organic")'>Organic</button> <button id="B-aqueous-biotic" onclick='ToggleDiv("aqueous-biotic")'>Biotic</button>
-### Solids <button id="B-solid-inorganic" onclick='ToggleDiv("solid-inorganic")'>Inorganic</button> <button id="B-solid-Berman" onclick='ToggleDiv("solid-Berman")'>Berman</button> <button id="B-solid-organic" onclick='ToggleDiv("solid-organic")'>Organic</button>
+### Solids <button id="B-solid-inorganic" onclick='ToggleDiv("solid-inorganic")'>Inorganic</button> <button id="B-solid-organic" onclick='ToggleDiv("solid-organic")'>Organic</button> <button id="B-solid-Berman" onclick='ToggleDiv("solid-Berman")'>Berman</button>
 ### Gases <button id="B-gas-inorganic" onclick='ToggleDiv("gas-inorganic")'>Inorganic</button> <button id="B-gas-organic" onclick='ToggleDiv("gas-organic")'>Organic</button>    Liquids <button id="B-liquid-organic" onclick='ToggleDiv("liquid-organic")'>Organic</button>
 ### Optional Data <button id="B-optional-SUPCRT92" onclick='ToggleDiv("optional-SUPCRT92")'>SUPCRT92</button> <button id="B-optional-SLOP98" onclick='ToggleDiv("optional-SLOP98")'>SLOP98</button> <button id="B-optional-AkDi" onclick='ToggleDiv("optional-AkDi")'>AkDi</button> <button id="B-optional-AS04" onclick='ToggleDiv("optional-AS04")'>AS04</button> <button id="B-optional-DEW" onclick='ToggleDiv("optional-DEW")'>DEW</button> <button id="B-optional-GEMSFIT" onclick='ToggleDiv("optional-GEMSFIT")'>GEMSFIT</button>
 
@@ -279,17 +279,17 @@
 ```
 </div>
 
-<div id="D-solid-Berman" style="display: none">
-## <a id="solid-Berman" class="anchor"></a> `r setfile("Berman_cr.csv")`
-This file gives the identifiying information for minerals whose properties are calculated using the formulation of [Berman (1988)](https://doi.org/10.1093/petrology/29.2.445).
-Thermodynamic properties for these minerals are listed as NA in `thermo()$OBIGT`; the actual data are stored separately, as CSV files in `extdata/Berman/*.csv`.
+<div id="D-solid-organic" style="display: none">
+## <a id="solid-organic" class="anchor"></a> `r setfile("organic_cr.csv")`
 
 ```{r reflist, results="asis", echo=FALSE}
 ```
 </div>
 
-<div id="D-solid-organic" style="display: none">
-## <a id="solid-organic" class="anchor"></a> `r setfile("organic_cr.csv")`
+<div id="D-solid-Berman" style="display: none">
+## <a id="solid-Berman" class="anchor"></a> `r setfile("Berman_cr.csv")`
+This file gives the identifiying information for minerals whose properties are calculated using the formulation of [Berman (1988)](https://doi.org/10.1093/petrology/29.2.445).
+Thermodynamic properties for these minerals are listed as NA in `thermo()$OBIGT`; the actual data are stored separately, as CSV files in `extdata/Berman/*.csv`.
 
 ```{r reflist, results="asis", echo=FALSE}
 ```

Modified: pkg/CHNOSZ/vignettes/OBIGT.bib
===================================================================
--- pkg/CHNOSZ/vignettes/OBIGT.bib	2022-02-03 12:13:18 UTC (rev 693)
+++ pkg/CHNOSZ/vignettes/OBIGT.bib	2022-02-03 13:24:57 UTC (rev 694)
@@ -549,6 +549,17 @@
   doi       = {10.2475/ajs.295.10.1255},
 }
 
+ at Article{PH97,
+  author    = {Pokrovskii, Vitalii A. and Helgeson, Harold C.},
+  journal   = {Chemical Geology},
+  title     = {Thermodynamic properties of aqueous species and the solubilities of minerals at high pressures and temperatures: The system {A}l\textsubscript{2}{O}\textsubscript{3}-{H}\textsubscript{2}{O}-{KOH}},
+  year      = {1997},
+  number    = {3-4},
+  pages     = {221--242},
+  volume    = {137},
+  doi       = {10.1016/S0009-2541(96)00167-2},
+}
+
 @Article{PSK99,
   author    = {Prapaipong, Panjai and Shock, Everett L. and Koretsky, Carla M.},
   journal   = {Geochimica et Cosmochimica Acta},

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