[CHNOSZ-commits] r537 - in pkg/CHNOSZ: . R inst/extdata/OBIGT inst/extdata/adds vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Tue Jun 30 18:41:22 CEST 2020
Author: jedick
Date: 2020-06-30 18:41:21 +0200 (Tue, 30 Jun 2020)
New Revision: 537
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/R/util.data.R
pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv
pkg/CHNOSZ/inst/extdata/adds/obigt_check.csv
pkg/CHNOSZ/vignettes/obigt.bib
Log:
Update obigt.bib and obigt_check.csv for DEW 2019
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2020-06-30 15:57:14 UTC (rev 536)
+++ pkg/CHNOSZ/DESCRIPTION 2020-06-30 16:41:21 UTC (rev 537)
@@ -1,6 +1,6 @@
Date: 2020-06-30
Package: CHNOSZ
-Version: 1.3.6-11
+Version: 1.3.6-12
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 2020-06-30 15:57:14 UTC (rev 536)
+++ pkg/CHNOSZ/R/util.data.R 2020-06-30 16:41:21 UTC (rev 537)
@@ -3,6 +3,8 @@
## if this file is interactively sourced, the following are also needed to provide unexported functions:
#source("util.formula.R")
+#source("util.data.R")
+#source("util.character.R")
thermo.refs <- function(key=NULL, keep.duplicates=FALSE) {
## return references for thermodynamic data.
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv 2020-06-30 15:57:14 UTC (rev 536)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv 2020-06-30 16:41:21 UTC (rev 537)
@@ -21,11 +21,11 @@
Ca(HCOO)+,Ca(HCOO)+,Ca(HCOO)+,aq,HS19,DEW19.1,30.Jun.20,cal,-217930,-232236,11,68,17.5,5.1038,0.5762,4.355,-2.8028,49.5668,10.817,0.3851,1
Ca(HSiO3)+,Ca(HSiO3)+,Ca(HSiO3)+,aq,HS19,DEW19.1,30.Jun.20,cal,-376299,-397525,16.8,72,36,8.6546,3.9569,1.5203,-2.9426,51.1018,11.6318,0.2973,1
CaOH+,Ca(OH)(+),Ca(OH)+,aq,SSWS97,DEW17.3,26.Sep.17,cal,-171300,-179600,6.7,1.4,1.9,2.1051,-2.2789,6.749,-2.6848,11.1292,-2.7494,0.4496,1
-Ca+2,Ca+2,Ca(+2),aq,FDM+14,DEW19.5,30.Jun.20,cal,-132120,-129800,-13.5,-7.51,-18.45,-0.245,-7.252,5,-2.48,9,-2.52,1.2366,2
+Ca+2,Ca+2,Ca+2,aq,FDM+14,DEW19.5,30.Jun.20,cal,-132120,-129800,-13.5,-7.51,-18.45,-0.245,-7.252,5,-2.48,9,-2.52,1.2366,2
CaCl+,CaCl(+),CaCl+,aq,SSH97,DEW17.5,26.Sep.17,cal,-163100,-168607,4.5,17.5,11.3,3.9392,-0.5326,5.2847,-2.757,20.7297,0.5302,0.4675,1
CaCl2,CaCl(0),CaCl,aq,SSH97,DEW17.5,26.Sep.17,cal,-194000,-211060,6,29.77,33.3,7.9694,3.3045,2.0673,-2.9156,23.2636,3.0296,-0.038,0
CaCO3,CaCO3(0),CaCO3,aq,FDM+14,DEW17.03,26.Sep.17,cal,-262750,-287390,0,14.01,21.53,6.66,2.05,3.12,-2.86,32.8,-0.18,2,0
-CaOH+,CaO,CaO(0),NA,HS19,DEW19.3,30.Jun.20,cal,-152800,NA,16,12,5.5,2.5406,-1.8642,6.4013,-2.7019,12.2781,-0.5902,-0.1,0
+CaOH+,CaO,CaO,aq,HS19,DEW19.3,30.Jun.20,cal,-152800,NA,16,12,5.5,2.5406,-1.8642,6.4013,-2.7019,12.2781,-0.5902,-0.1,0
CaSO4,CaSO4(0),CaSO4,aq,SSWS97,DEW17.10,26.Sep.17,cal,-312930,-345900,5,-25,4.7,2.415,-1.9839,6.5015,-2.697,-8.835,-8.1271,-0.038,0
Cd+2,Cd(+2),Cd+2,aq,SH88,DEW17.2,26.Sep.17,cal,-18560,-18140,-17.4,-3.5,-15.6,0.542,-8.9202,8.5551,-2.4102,15.6572,-3.7476,1.2528,2
Ce+3,Ce(+3),Ce+3,aq,SH88,DEW17.2,26.Sep.17,cal,-161600,-167400,-49,-38.6,-39.8,-7.6866,-2.5596,13.5864,-2.6732,4.0444,-10.8973,2.2251,3
@@ -42,8 +42,8 @@
CrO4-2,CrO4(-2),CrO4-2,aq,SSWS97,DEW17.2,26.Sep.17,cal,-174800,-210930,13.8,-62.6,19.8,10.0393,-6.2133,1.6595,-2.5221,-2.8604,-15.7863,3.0024,-2
Cu+,Cu(+),Cu+,aq,SSWS97,DEW17.2,26.Sep.17,cal,11950,17132,9.7,13.7,-8,1.2958,-7.2006,7.8447,-2.4813,17.283,-0.2439,0.3351,1
Cu+2,Cu(+2),Cu+2,aq,SSWS97,DEW17.2,26.Sep.17,cal,15675,15700,-23.2,-2.23,-24.6,-1.4776,-9.4959,10.0214,-2.3864,18.4677,-3.4883,1.4769,2
-diglycine,DIGLYCINE,C4H8O3N2,aq,LRB09,DEW17.11,26.Sep.17,cal,-119100,0,74.3,27.86,76.31,15.81,10.77,-4.19,-3.22,41.1,-11.5,-1.1,0
-diketopiperazine,DKP,C4H6O2N2,aq,LRB09,DEW17.12,26.Sep.17,cal,-62500,0,63,17,76.73,16.1966,11.1376,-4.5007,-3.2394,11.7979,0.4283,-0.4702,0
+diglycine,DIGLYCINE,C4H8O3N2,aq,LRB09,DEW17.11,26.Sep.17,cal,-119100,NA,74.3,27.86,76.31,15.81,10.77,-4.19,-3.22,41.1,-11.5,-1.1,0
+diketopiperazine,DKP,C4H6O2N2,aq,LRB09,DEW17.12,26.Sep.17,cal,-62500,NA,63,17,76.73,16.1966,11.1376,-4.5007,-3.2394,11.7979,0.4283,-0.4702,0
Dy+3,Dy(+3),Dy+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-158700,-166500,-55.2,-31.7,-40.7,-7.8787,-2.4188,13.7046,-2.679,9.5076,-9.4919,2.3792,3
Er+3,Er(+3),Er+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-159900,-168500,-58.3,-34.3,-43,-8.699,-1.8171,14.2097,-2.7039,8.2815,-10.0215,2.4115,3
ethane,ETHANE,C2H6,aq,SH90,DEW17.3,26.Sep.17,cal,-3886,-24650,26.81,88.3,51.2,11.2692,6.4463,-0.567,-3.0455,54.1755,14.9521,-0.406,0
@@ -55,8 +55,8 @@
Fe(Ac)2,Fe(CH3COO)2(0),Fe(CH3COO)2,aq,SSWS97,DEW17.6,26.Sep.17,cal,-201800,-259100,11.53,184.2,66.9,14.4948,9.5174,-3.1421,-3.1724,113.7691,34.4869,-0.038,0
Fe(HCOO)+,Fe(HCOO)+,Fe(HCOO)+,aq,HS19,DEW19.1,30.Jun.20,cal,-111800,-112263,59,30,27,6.6001,2.0008,3.1604,-2.8617,20.5995,3.0764,-0.3418,1
Fe(HSiO3)+,Fe(HSiO3)+,Fe(HSiO3)+,aq,HS19,DEW19.1,30.Jun.20,cal,-277500,-298539,14,77,38.2,9.1022,4.383,1.163,-2.9602,54.4228,12.6503,0.3397,1
-FeOH+,FeOH(+),FeOH+,aq,SSWS97,DEW17.13,26.Sep.17,cal,-65850,0,-10,15,2,2.2461,-2.1446,6.6364,-2.6903,21.4354,0.0209,0.7031,1
-Fe+2,Fe(+2),Fe+2,aq,SSWS97,DEW17.2,26.Sep.17,cal,-21870,,-25.3,-7.9,-22.2,-0.9153,-9.3356,9.6131,-2.3931,14.9634,-4.6439,1.4574,2
+FeOH+,FeOH(+),FeOH+,aq,SSWS97,DEW17.13,26.Sep.17,cal,-65850,NA,-10,15,2,2.2461,-2.1446,6.6364,-2.6903,21.4354,0.0209,0.7031,1
+Fe+2,Fe(+2),Fe+2,aq,SSWS97,DEW17.2,26.Sep.17,cal,-21870,NA,-25.3,-7.9,-22.2,-0.9153,-9.3356,9.6131,-2.3931,14.9634,-4.6439,1.4574,2
Fe+3,Fe(+3),Fe+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-4120,-11850,-66.3,-18.6,-37,-6.3271,-3.5568,12.7493,-2.632,19.0461,-6.8234,2.5812,3
FeCl+,FeCl(+),FeCl+,aq,SSWS97,DEW17.6,26.Sep.17,cal,-53030,-61260,-10.06,20.57,5.8,2.9827,-1.4433,6.0483,-2.7193,24.6737,1.1555,0.7003,1
FeCl+2,FeCl(++),FeCl+2,aq,TDDZ00,DEW17.14,26.Sep.17,cal,-37573,-50875,-28.7,3.3,-19,-1.4537,-5.6672,9.59,-2.5447,21.8511,-2.3624,1.4925,2
@@ -64,12 +64,12 @@
FeCl2+,FeCl2(+),FeCl2+,aq,LEB+06,DEW17.15,26.Sep.17,cal,-69429,-91824,-2,5.1,8,3.3538,-1.09,5.7521,-2.7339,14.5275,-1.9957,0.5831,1
FeCl3,FeCl3(0),FeCl3,aq,LEB+06,DEW17.16,26.Sep.17,cal,-99307,-134400,18,-28,37.4,8.9278,4.217,1.3022,-2.9533,-7.4793,-8.7382,0.3,0
FeCl4-,FeCl4(-),FeCl4-,aq,LEB+06,DEW17.15,26.Sep.17,cal,-127917,-180057,26,-95.9,55.8,12.9503,8.0468,-1.9091,-3.1117,-38.6469,-22.5694,1.2363,-1
-FeO,FeO(0),FeO,aq,SSWS97,DEW17.13,26.Sep.17,cal,-50720,,-10,0,3,2.2469,-2.1438,6.6357,-2.6904,8.9305,-3.0346,0.3,0
+FeO,FeO(0),FeO,aq,SSWS97,DEW17.13,26.Sep.17,cal,-50720,NA,-10,0,3,2.2469,-2.1438,6.6357,-2.6904,8.9305,-3.0346,0.3,0
formate,FORMATE,HCOO-,aq,SH90,DEW17.101,26.Sep.17,cal,-83862,-101680,21.7,-20.18,26.16,5.2684,7.6836,3.4706,-3.0966,17,-12.4,1.3003,-1
"formic acid",FORMIC-ACID,HCOOH,aq,SH90,DEW17.3,26.Sep.17,cal,-88982,-101680,38.9,19.02,34.69,8.0925,3.4217,1.9691,-2.9205,22.1924,-3.1196,-0.3442,0
Ga+3,Ga(+3),Ga+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-38000,-50600,-79,-30.8,-44.9,-9.1126,-1.5137,14.4643,-2.7164,13.2449,-9.3085,2.7276,3
Gd+3,Gd(+3),Gd+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-158600,-164200,-49.2,-35.9,-40.4,-7.8159,-2.4648,13.666,-2.6771,6.5607,-10.3474,2.3265,3
-glutamate,GLUTAMATE,C5H8NO4-,aq,ZW07,DEW17.17,26.Sep.17,cal,-167258,0,44.4,11.11,79.71,17.46,12.34,-5.51,-3.29,50,-14.8,0.9569,-1
+glutamate,GLUTAMATE,C5H8NO4-,aq,ZW07,DEW17.17,26.Sep.17,cal,-167258,NA,44.4,11.11,79.71,17.46,12.34,-5.51,-3.29,50,-14.8,0.9569,-1
"glutamic acid",GLUTAMIC,C5H9NO4,aq,HDM+94,DEW17.18,26.Sep.17,cal,-173050,-234820,61.2,44.02,90.16,19.3,13.3,-4.4,-3.33,69.2,-9.22,0.7,0
glutamine,GLUTAMINE,C5H10N2O3,aq,SH90,DEW17.3,26.Sep.17,cal,-126280,-191860,62.41,43.78,93.72,19.8075,14.5756,-7.3834,-3.3816,33.4802,5.8825,0.18,0
H-glutarate,GLUTARATE-,C5H7O4-,aq,SH90,DEW17.3,26.Sep.17,cal,-170860,-223570,52.9,20.11,85.91,18.6019,13.4277,-6.4209,-3.3341,25.5789,1.0616,0.8279,-1
@@ -95,7 +95,7 @@
HCO3-,HCO3(-),HCO3-,aq,FDM+14,DEW17.03,26.Sep.17,cal,-140282,-164898,23.53,-8.45,24.23,7.65,0.92,0.6,-2.82,11,-3.8,1.2733,-1
HCrO4-,HCrO4(-),HCrO4-,aq,SSWS97,DEW17.3,26.Sep.17,cal,-182800,-209900,44,20.4,44,10.5272,5.7398,0.0253,-3.0163,26.9871,1.121,0.9622,-1
hexane,HEXANE,C6H14,aq,PS01,DEW17.3,26.Sep.17,cal,4420,-47400,53.2,159.07,114,23.4349,18.0292,-10.2792,-3.5243,108,23,-0.47,0
-HFeO2-,HFeO2(-),HFeO2-,aq,SSWS97,DEW17.13,26.Sep.17,cal,-94400,,-15,22,20,6.295,1.7103,3.404,-2.8497,36.1614,1.4468,1.8563,-1
+HFeO2-,HFeO2(-),HFeO2-,aq,SSWS97,DEW17.13,26.Sep.17,cal,-94400,NA,-15,22,20,6.295,1.7103,3.404,-2.8497,36.1614,1.4468,1.8563,-1
Hg+2,Hg(+2),Hg+2,aq,SSWS97,DEW17.2,26.Sep.17,cal,39360,40670,-8.68,2.2,-19.6,-0.4745,-9.2099,9.293,-2.3983,18.0614,-2.5866,1.1512,2
Hg2+2,Hg2(+2),Hg2+2,aq,SSWS97,DEW17.3,26.Sep.17,cal,36710,39870,-15.66,17.1,14.4,4.7103,0.2016,4.6691,-2.7873,23.7435,0.4486,0.8201,2
Ho+3,Ho(+3),Ho+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-161400,-169000,-54.3,-33.3,-41.6,-8.2013,-2.1821,13.9033,-2.6888,8.6686,-9.8178,2.3899,3
@@ -112,7 +112,7 @@
HVO4-2,HVO4(-2),HVO4-2,aq,SSWS97,DEW17.3,26.Sep.17,cal,-233000,-277000,4,-48.3,17.4,6.4118,1.8216,3.3107,-2.8543,6.9054,-12.8732,3.1527,-2
In+3,In(+3),In+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-23400,-25000,-63,-34.9,-42.2,-8.3223,-2.0934,13.9778,-2.6925,8.7478,-10.1438,2.5003,3
isobutane,Isobutane,C4H10,aq,SH90,DEW17.22,26.Sep.17,cal,36,-36230,40.02,133.92,82.81,17.46,12.34,-5.51,-3.29,92.3,19.12,-0.3,0
-KCl,KCl(0),KCl,aq,OH88,DEW17.23,26.Sep.17,cal,-98850,,34,-1.5,34,8.1715,3.4969,1.9059,-2.9236,6.2088,-3.3402,0.1,0
+KCl,KCl(0),KCl,aq,OH88,DEW17.23,26.Sep.17,cal,-98850,NA,34,-1.5,34,8.1715,3.4969,1.9059,-2.9236,6.2088,-3.3402,0.1,0
KOH,KOH(0),KOH,aq,HP97,SHA14.3,26.Sep.17,cal,-102800,-180000,36.3,-6.5,20.3,5.6931,1.1373,3.8845,-2.826,6.7794,-4.3587,0.48,0
KSO4-,KSO4(-),KSO4-,aq,SGX+06,DEW17.25,26.Sep.17,cal,-246570,-276980,34,-22,50.7,11.8943,7.0414,-1.066,-3.0701,3.4037,-7.516,1.0996,-1
La+3,La(+3),La+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-164000,-169600,-52,-37.2,-38.6,-7.3053,-2.8394,13.3515,-2.6616,4.2393,-10.6121,2.1572,3
@@ -120,13 +120,13 @@
"lactic acid",LACTIC-ACID,C3H6O3,aq,SH90,DEW17.3,26.Sep.17,cal,-127800,-164000,49.8,66.7,69.38,14.8713,9.8758,-3.4427,-3.1873,42.8872,10.5521,-0.2572,0
leucine,LEUCINE,C6H13NO2,aq,SH90,DEW17.3,26.Sep.17,cal,-82000,-151070,51.5,95.1,107.57,22.2006,16.854,-9.2938,-3.4757,57.8483,16.3373,-0.4399,0
Lu+3,Lu(+3),Lu+3,aq,SSWS97,DEW17.1,26.Sep.17,cal,-159400,-167900,-63.1,-32.8,-45,-9.398,-1.3044,14.6401,-2.7251,9.5649,-9.716,2.4554,3
-CH4,,CH4,aq,PS01,DEW17.3,26.Sep.17,cal,-8234,-21010,20.99,57.69,36,8.32,3.64,1.79,-2.93,40.9,6.45,-0.4,0
+CH4,CH4,CH4,aq,PS01,DEW17.3,26.Sep.17,cal,-8234,-21010,20.99,57.69,36,8.32,3.64,1.79,-2.93,40.9,6.45,-0.4,0
methanol,METHANOL,CH3OH,aq,PS01,DEW17.01,26.Sep.17,cal,-42050,-58870,31.6,37.73,38.69,8.4,4.1,-0.24,-1.43,34.4,0.96,-0.15,0
Mg(HCO3)+,Mg(HCO3)(+),Mg(HCO3)+,aq,SBS14,DEW17.26,26.Sep.17,cal,-250280,-275750,-5,59,25.9,6.8514,2.2401,2.9598,-2.8716,46.5246,8.9837,0.6274,1
Mg(HSiO3)+,Mg(HSiO3)(+),Mg(HSiO3)+,aq,SSWS97,DEW17.4,26.Sep.17,cal,-353025,-385700,-23.78,37.82,2.5,2.4433,-1.9569,6.4789,-2.6981,36.7319,4.6693,0.9118,1
MgCl+,MgCl(+),MgCl+,aq,SSWS97,DEW17.6,26.Sep.17,cal,-139700,-150933,-19,25,1.25,3.21,-4.92,6.27,-2.58,28.6,2.058,0.8449,1
MgCO3,MgCO3(0),MgCO3,aq,SSWS97,DEW17.27,26.Sep.17,cal,-238760,-270570,-24,-24.8,17.9,5.1407,0.6113,4.3256,-2.8043,-5.6039,-8.0864,0.3,0
-MgO,MgO,"MgO,aq",aq,HS19,DEW19.1,30.Jun.20,cal,-137500,-139804,24.6,-24.5,6.2,2.8684,-1.5521,6.1396,-2.7148,-5.4281,-8.0252,0.3,0
+MgO,MgO,MgO,aq,HS19,DEW19.1,30.Jun.20,cal,-137500,-139804,24.6,-24.5,6.2,2.8684,-1.5521,6.1396,-2.7148,-5.4281,-8.0252,0.3,0
MgOH+,MgOH(+),MgOH+,aq,SSWS97,DEW19.2,30.Jun.20,cal,-149225,-152955,-18,40,2,2.3141,-2.0799,6.5821,-2.693,37.393,5.1134,0.8449,1
Mg(SiO2)(HCO3)+,Mg(SiO2)(HCO3)+,MgSiC+,aq,HS19,DEW19.1,30.Jun.20,cal,-454300,-479123,48,78.5,53.5,11.8266,6.977,-1.012,-3.0674,50.5582,12.9558,-0.1752,1
MgSO4,MgSO4,MgSO4,aq,ARHB06,DEW17.29,26.Sep.17,cal,-289449,-327449,-1,20,35,8.3417,3.659,1.77,-2.9303,18.3485,1.0394,0.05,0
@@ -140,10 +140,10 @@
Na(Ac),NaCH3COO(0),NaCH3COO,aq,SK93,DEW17.3,26.Sep.17,cal,-150720,-173540,34.2,75.1,49,11.1806,6.3619,-0.4963,-3.042,52.9437,12.2633,0.3,0
Na(Ac)2-,Na(CH3COO)2(-1),Na(CH3COO)2-1,aq,SK93,DEW17.3,26.Sep.17,cal,-238470,-292400,44,170,103.2,22.0247,16.6865,-9.1534,-3.4688,114.6669,31.5944,0.9628,-1
NaCl,NaCl(0),NaCl,aq,SSWS97,DEW17.3,26.Sep.17,cal,-92910,-96120,28,8.51,24,6.1632,1.5849,3.5092,-2.8445,10.8029,-1.3014,-0.038,0
-NaCO3-,NaCO3(-),NaCO3-,aq,SBS13,DEW17.30,26.Sep.17,cal,-190562,,8,-1,27.8,7.6427,2.9935,2.3281,-2.9028,19.473,-3.2383,1.5079,-1
-NaHCO3,NaHCO3(0),NaHCO3,aq,SBS13,DEW19.1,30.Jun.20,cal,-203100,-219552,32,62,39,9.4783,4.7412,0.8627,-2.975,49.8727,9.5948,0.8,0
+NaCO3-,NaCO3(-),NaCO3-,aq,SBS13,DEW17.30,26.Sep.17,cal,-190562,NA,8,-1,27.8,7.6427,2.9935,2.3281,-2.9028,19.473,-3.2383,1.5079,-1
+NaHCO3,NaHCO3(0),NaHCO3,aq,HS19,DEW19.1,30.Jun.20,cal,-203100,-219552,32,62,39,9.4783,4.7412,0.8627,-2.975,49.8727,9.5948,0.8,0
NaHSiO3,NaHSiO3(0),NaHSiO3,aq,SSWS97,DEW17.4,26.Sep.17,cal,-307140,-333044,19,2.34,18.7,5.1339,0.6048,4.3309,-2.804,7.188,-2.5579,-0.038,0
-NaOH,NaOH(0),NaOH,aq,HP97,DEW17.32,26.Sep.17,cal,-100900,,6.5,42,12,3.9469,-0.5253,5.2786,-2.7573,32.6238,5.5208,0.2,0
+NaOH,NaOH(0),NaOH,aq,HP97,DEW17.32,26.Sep.17,cal,-100900,NA,6.5,42,12,3.9469,-0.5253,5.2786,-2.7573,32.6238,5.5208,0.2,0
Nd+3,Nd(+3),Nd+3,aq,SSWS97,DEW17.2,26.Sep.17,cal,-160600,-166500,-49.5,-43.2,-43.1,-8.8788,-1.6852,14.3204,-2.7093,1.6237,-11.8344,2.255,3
NH3,NH3(0),NH3,aq,SHS89,DEW17.3,26.Sep.17,cal,-6383,-19440,25.77,18.38,24.43,6.241,1.6589,3.4471,-2.8476,16.4796,0.71,-0.05,0
NH4+,NH4(+),NH4+,aq,SH88,DEW17.3,26.Sep.17,cal,-18990,-31850,26.57,16.02,18.13,5.1135,0.5854,4.3472,-2.8032,16.9412,0.2294,0.1502,1
@@ -170,7 +170,7 @@
S2O5-2,S2O5(-2),S2O5-2,aq,SH88,DEW17.1,26.Sep.17,cal,-189000,-232000,25,-50.5,38.4,14.3872,-4.9741,-1.4974,-2.5734,2.6824,-13.3215,2.8343,-2
S2O6-2,S2O6(-2),S2O6-2,aq,SH88,DEW17.1,26.Sep.17,cal,-231000,-280400,30,-46.5,43.3,15.5142,-4.6529,-2.3156,-2.5867,4.3302,-12.5066,2.7587,-2
S2O8-2,S2O8(-2),S2O8-2,aq,SH88,DEW17.1,26.Sep.17,cal,-266500,-321400,58.4,-25,79,23.7958,-2.2924,-8.3286,-2.6842,12.9633,-8.1272,2.3281,-2
-S3-,S3(-),S3-,aq,PD15,DEW17.36,26.Sep.17,cal,13160,0,23,95,77,17.242,12.133,-5.3353,-3.2806,76.583,16.3169,1.6,-1
+S3-,S3(-),S3-,aq,PD15,DEW17.36,26.Sep.17,cal,13160,NA,23,95,77,17.242,12.133,-5.3353,-3.2806,76.583,16.3169,1.6,-1
S3-2,S3(-2),S3-2,aq,SH88,DEW17.1,26.Sep.17,cal,17600,6200,15.8,-57.9,29.2,12.2705,-5.5774,0.0395,-2.5484,-0.3593,-14.8289,2.9749,-2
S3O6-2,S3O6(-2),S3O6-2,aq,SH88,DEW17.1,26.Sep.17,cal,-229000,-279000,33,-44.1,46.4,16.2285,-4.4493,-2.8343,-2.5951,5.3168,-12.0177,2.7131,-2
S4-2,S4(-2),S4-2,aq,SH88,DEW17.1,26.Sep.17,cal,16500,5500,24.7,-50.7,38.1,14.3183,-4.9937,-1.4473,-2.5726,2.6083,-13.3623,2.839,-2
@@ -181,7 +181,7 @@
SeO3-2,SeO3(-2),SeO3-2,aq,SH88,DEW17.1,26.Sep.17,cal,-88400,-121700,3,-68.1,16.4,9.3228,-6.4175,2.1797,-2.5137,-4.5783,-16.9066,3.1658,-2
SeO4-2,SeO4(-2),SeO4-2,aq,SH88,DEW17.1,26.Sep.17,cal,-105500,-143200,12.9,-60.2,20.7,10.2644,-6.1491,1.496,-2.5248,-1.2987,-15.2973,3.0192,-2
Si2O4,Si2O4(0),Si2O4,aq,SHA14,DEW17.37,26.Sep.17,cal,-400751,-427304,18,49,40,10.0724,2.6931,0.6715,-2.8903,35.8049,6.9467,0.1,0
-Si3O6,Si3O6,Si3O6(0),aq,HS19,DEW19.1,30.Jun.20,cal,-590200,-656130,13,119,67.7,15.1481,10.1393,-3.6636,-3.1982,85.1208,21.2057,1,0
+Si3O6,Si3O6,Si3O6,aq,HS19,DEW19.1,30.Jun.20,cal,-590200,-656130,13,119,67.7,15.1481,10.1393,-3.6636,-3.1982,85.1208,21.2057,1,0
SiO2,SiO2(0),SiO2,aq,SHA14,DEW17.37,26.Sep.17,cal,-199557,-213937,5.3,27.7,18,4.8998,1.409,4.4066,-2.8372,25.7171,2.6079,0.36,0
Sm+2,Sm(+2),Sm+2,aq,SH88,DEW17.1,26.Sep.17,cal,-123000,-120500,-6.2,3.7,-5.7,2.8947,-8.2497,6.8469,-2.438,19.6532,-2.2808,1.2285,2
Sm+3,Sm(+3),Sm+3,aq,SH88,DEW17.1,26.Sep.17,cal,-159100,-165200,-50.7,-43.3,-42,-8.4354,-2.0104,14.0474,-2.6959,1.9384,-11.8547,2.2955,3
Modified: pkg/CHNOSZ/inst/extdata/adds/obigt_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/adds/obigt_check.csv 2020-06-30 15:57:14 UTC (rev 536)
+++ pkg/CHNOSZ/inst/extdata/adds/obigt_check.csv 2020-06-30 16:41:21 UTC (rev 537)
@@ -111,7 +111,7 @@
"OBIGT",806,"CuHS","aq","cal",7.35,-16.2,
"OBIGT",814,"ZnO2-2","aq","cal",,-1.17,
"OBIGT",840,"S3-","aq","cal",,,661
-"OBIGT",841,"methane","aq","cal",-2.61,,
+"OBIGT",841,"CH4","aq","cal",-2.61,,
"OBIGT",846,"hexane","aq","cal",1.43,3.21,
"OBIGT",849,"ethylene","aq","cal",6.12,-3.82,
"OBIGT",873,"propanol","aq","cal",-1.89,,
@@ -247,8 +247,8 @@
"OBIGT",1973,"realgar,alpha","cr","J",,,768
"OBIGT",1974,"realgar,beta","cr","J",,,989
"OBIGT",1975,"orpiment","cr","J",,,-1036
-"OBIGT",1984,"dawsonite","cr","J",,,19466
-"OBIGT",1986,"ferberite","cr","J",1.21,,
+"OBIGT",1983,"dawsonite","cr","J",,,19466
+"OBIGT",1985,"ferberite","cr","J",1.21,,
"OBIGT",2005,"octadecane","cr","cal",-2.63,,
"OBIGT",2006,"nonadecane","cr","cal",-13.32,,
"OBIGT",2007,"eicosane","cr","cal",-2.79,,
@@ -262,45 +262,44 @@
"OBIGT",2066,"carbazole","cr","cal",-43.39,,
"OBIGT",2107,"triphenylene","cr","cal",,,541
"OBIGT",2420,"deoxyadenosine","cr","cal",,,-2977
-"OBIGT",2613,"nonacontane","liq","cal",,,635
-"OBIGT",2620,"2-methyloctane","liq","cal",10,,
-"OBIGT",3033,"5,6-dithiadecane","liq","cal",2,,
-"OBIGT",3110,"ethylene","gas","cal",-4.59,,
-"OBIGT",3120,"3,5-dimethylphenol","gas","cal",,,628
-"DEW",15,"BO(OH)","aq","cal",,,-1111
-"DEW",19,"CaCl+","aq","cal",,,-593
-"DEW",20,"CaCl2","aq","cal",,,-7937
-"DEW",21,"CaCO3","aq","cal",,,661
-"DEW",25,"Ce+4","aq","cal",,-1.13,
-"DEW",31,"CO3-2","aq","cal",,-1.41,
-"DEW",38,"diglycine","aq","cal",,,171415
-"DEW",39,"diketopiperazine","aq","cal",,,101562
-"DEW",49,"FeOH+","aq","cal",,,78085
-"DEW",53,"FeCl+2","aq","cal",,,-4165
-"DEW",55,"FeCl2+","aq","cal",,,-8614
-"DEW",56,"FeCl3","aq","cal",,,-14671
-"DEW",57,"FeCl4-","aq","cal",,,-21499
-"DEW",63,"glutamate","aq","cal",,,234035
-"DEW",83,"HCN","aq","cal",,,907
-"DEW",89,"Hg2+2","aq","cal",,,9334
-"DEW",92,"HPO4-2","aq","cal",,-1.02,
-"DEW",97,"HSiO3-","aq","cal",,,2160
-"DEW",102,"In+3","aq","cal",,,7335
-"DEW",105,"KOH","aq","cal",,,-71448
-"DEW",115,"Mg(HCO3)+","aq","cal",,,686
-"DEW",119,"MgOH+","aq","cal",,,10976
-"DEW",120,"MgSO4","aq","cal",,,-3852
-"DEW",125,"MnSO4","aq","cal",,,1203
-"DEW",132,"NaHCO3","aq","cal",,,74495
-"DEW",141,"OH-","aq","cal",,,730
-"DEW",147,"PO4-3","aq","cal",,-1.72,
-"DEW",156,"S2O3-2","aq","cal",,,939
-"DEW",159,"S2O6-2","aq","cal",,,-607
-"DEW",161,"S3-","aq","cal",,,-8509
-"DEW",167,"S5O6-2","aq","cal",,,664
-"DEW",177,"SO3-2","aq","cal",,-1.02,
-"DEW",186,"U+4","aq","cal",,-1.13,
-"DEW",199,"ZnCl3-","aq","cal",,,2264
+"OBIGT",2578,"ethylene","gas","cal",-4.59,,
+"OBIGT",2588,"3,5-dimethylphenol","gas","cal",,,628
+"OBIGT",2898,"nonacontane","liq","cal",,,635
+"OBIGT",2905,"2-methyloctane","liq","cal",10,,
+"OBIGT",3318,"5,6-dithiadecane","liq","cal",2,,
+"DEW",8,"AlO2(SiO2)-","aq","cal",,,-897
+"DEW",17,"BO(OH)","aq","cal",,,-1111
+"DEW",19,"Ca(HCO3)+","aq","cal",,,-2971
+"DEW",24,"CaCl+","aq","cal",,,-593
+"DEW",25,"CaCl2","aq","cal",,,-7937
+"DEW",26,"CaCO3","aq","cal",,,661
+"DEW",31,"Ce+4","aq","cal",,-1.13,
+"DEW",37,"CO3-2","aq","cal",,-1.41,
+"DEW",55,"Fe(HCOO)+","aq","cal",,,-1082
+"DEW",61,"FeCl+2","aq","cal",,,-4165
+"DEW",63,"FeCl2+","aq","cal",,,-8614
+"DEW",64,"FeCl3","aq","cal",,,-14671
+"DEW",65,"FeCl4-","aq","cal",,,-21499
+"DEW",93,"HCN","aq","cal",,,907
+"DEW",99,"Hg2+2","aq","cal",,,9334
+"DEW",102,"HPO4-2","aq","cal",,-1.02,
+"DEW",112,"In+3","aq","cal",,,7335
+"DEW",115,"KOH","aq","cal",,,-71448
+"DEW",124,"Mg(HCO3)+","aq","cal",,,686
+"DEW",129,"MgOH+","aq","cal",,,11274
+"DEW",130,"Mg(SiO2)(HCO3)+","aq","cal",,,-39713
+"DEW",131,"MgSO4","aq","cal",,,-3852
+"DEW",136,"MnSO4","aq","cal",,,1203
+"DEW",143,"NaHCO3","aq","cal",,,4657
+"DEW",152,"OH-","aq","cal",,,730
+"DEW",158,"PO4-3","aq","cal",,-1.72,
+"DEW",167,"S2O3-2","aq","cal",,,939
+"DEW",170,"S2O6-2","aq","cal",,,-607
+"DEW",178,"S5O6-2","aq","cal",,,664
+"DEW",183,"Si3O6","aq","cal",,,-21928
+"DEW",189,"SO3-2","aq","cal",,-1.02,
+"DEW",197,"U+4","aq","cal",,-1.13,
+"DEW",210,"ZnCl3-","aq","cal",,,2264
"SLOP98",13,"PtCl+","aq","cal",-3.52,1.25,
"SLOP98",14,"PtCl2","aq","cal",-7.11,2.29,
"SLOP98",15,"PtCl3-","aq","cal",-10.48,1.78,
@@ -325,8 +324,8 @@
"SLOP98",145,"MnAsO4-","aq","cal",-1.45,,
"SLOP98",169,"PdCl4-2","aq","cal",,-1.05,
"SUPCRT92",26,"antigorite","cr","cal",,,812
-"SUPCRT92",41,"clinochlore,7a","cr","cal",,,666
-"SUPCRT92",57,"daphnite,14a","cr","cal",,,-836
+"SUPCRT92",41,"clinochlore,7A","cr","cal",,,666
+"SUPCRT92",57,"daphnite,14A","cr","cal",,,-836
"SUPCRT92",82,"ferrosilite","cr","cal",,,694
"SUPCRT92",83,"ferrosilite","cr2","cal",,,694
"SUPCRT92",94,"greenalite","cr","cal",,,142507
Modified: pkg/CHNOSZ/vignettes/obigt.bib
===================================================================
--- pkg/CHNOSZ/vignettes/obigt.bib 2020-06-30 15:57:14 UTC (rev 536)
+++ pkg/CHNOSZ/vignettes/obigt.bib 2020-06-30 16:41:21 UTC (rev 537)
@@ -417,6 +417,17 @@
doi = {10.1021/j100317a049},
}
+ at Article{OH90,
+ author = {Oelkers, Eric H. and Helgeson, Harold C.},
+ journal = {Geochimica et Cosmochimica Acta},
+ title = {{T}riple-ion anions and polynuclear complexing in supercritical electrolyte solutions},
+ year = {1990},
+ number = {3},
+ pages = {727--738},
+ volume = {54},
+ doi = {10.1016/0016-7037(90)90368-U},
+}
+
@Book{Pan70,
author = {Pankratz, L. B.},
publisher = {U. S. Bureau of Mines},
@@ -1458,6 +1469,16 @@
doi = {10.1023/A:1022977006327},
}
+ at Article{HS19,
+ author = {Fang Huang and Dimitri A. Sverjensky},
+ journal = {Geochimica et Cosmochimica Acta},
+ title = {{E}xtended {D}eep {E}arth {W}ater {M}odel for predicting major element mantle metasomatism},
+ year = {2019},
+ pages = {192--230},
+ volume = {254},
+ doi = {10.1016/j.gca.2019.03.027},
+}
+
@Article{LW74,
author = {William G. Lyon and Edgar F. Westrum},
journal = {Journal of Chemical Thermodynamics},
@@ -1508,17 +1529,6 @@
doi = {10.1002/cphc.200600342},
}
- at Article{BM77,
- author = {Busey, R. H. and Mesmer, R. E.},
- journal = {Inorganic Chemistry},
- title = {Ionization equilibriums of silicic acid and polysilicate formation in aqueous sodium chloride solutions to 300 °{C}},
- year = {1977},
- number = {10},
- pages = {2444--2450},
- volume = {16},
- doi = {10.1021/ic50176a004},
-}
-
@Article{FDM94,
author = {J. D. Frantz and J. Dubessy and B. O. Mysen},
journal = {Chemical Geology},
@@ -1541,17 +1551,6 @@
doi = {10.2475/ajs.259.1.24},
}
- at Article{KUP+05,
- author = {Kessel, R. and Ulmer, P. and Pettke, T. and Schmidt, M. W. and Thompson, A. B.},
- journal = {Earth and Planetary Science Letters},
- title = {The water–basalt system at 4 to 6 {GPa}: {P}hase relations and second critical endpoint in a {K}-free eclogite at 700 to 1400 °{C}},
- year = {2005},
- number = {3},
- pages = {873--892},
- volume = {237},
- doi = {10.1016/j.epsl.2005.06.018},
-}
-
@Article{LEB+06,
author = {Weihua Liu and Barbara Etschmann and Joël Brugger and Leone Spiccia and Garry Foran and Brent McInnes},
journal = {Chemical Geology},
@@ -1563,17 +1562,6 @@
doi = {10.1016/j.chemgeo.2006.02.005},
}
- at Article{Nak71,
- author = {Nakayama, F. S.},
- journal = {Journal of Inorganic and Nuclear Chemistry},
- title = {Thermodynamic functions for the dissociation of {NaHCO}\textsubscript{3}\textsuperscript{0}, {NaCO}\textsubscript{3}\textsuperscript{−}, {H}\textsubscript{2}{CO}\textsubscript{3} and {HCO}\textsubscript{3}\textsuperscript{−}},
- year = {1971},
- number = {5},
- pages = {1287--1291},
- volume = {33},
- doi = {10.1016/0022-1902(71)80422-0},
-}
-
@Book{Noy07,
author = {Noyes, Arthur Amos},
publisher = {Carnegie Inst. of Wash.},
@@ -1658,3 +1646,11 @@
volume = {39},
doi = {10.1016/j.jct.2006.08.008},
}
+
+ at Misc{DEW19,
+ author = {{DEW model}},
+ howpublished = {Last updated on 2019-02-06. Accessed on 2020-06-30.},
+ title = {dew_2019.xlsm.zip ({E}xcel spreadsheet)},
+ year = {2019},
+ url = {http://www.dewcommunity.org/resources.html},
+}
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