[CHNOSZ-commits] r687 - in pkg/CHNOSZ/inst: . extdata/OBIGT

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Wed Feb 2 04:25:28 CET 2022 

Author: jedick
Date: 2022-02-02 04:25:27 +0100 (Wed, 02 Feb 2022)
New Revision: 687

Added:
   pkg/CHNOSZ/inst/extdata/OBIGT/GEMSFIT.csv
Modified:
   pkg/CHNOSZ/inst/NEWS.Rd
Log:
Forgot to "svn add" OBIGT/GEMSFIT.csv


Modified: pkg/CHNOSZ/inst/NEWS.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd	2022-02-01 11:55:31 UTC (rev 686)
+++ pkg/CHNOSZ/inst/NEWS.Rd	2022-02-02 03:25:27 UTC (rev 687)
@@ -15,7 +15,8 @@
   \subsection{OBIGT DATABASE}{
     \itemize{
 
-      \item Move Ar, Xe, CH\s{4}, and CO\s{2} from organic_aq.csv to inorganic_aq.csv.
+      \item Move Ar, Xe, CH\s{4}, and CO\s{2} from \samp{organic_aq.csv} to
+      \samp{inorganic_aq.csv}.
 
       \item Remove \samp{OldAA.csv} (superseded thermodynamic parameters for
       amino acids). This file is now available in the
@@ -27,7 +28,7 @@
       from \href{https://doi.org/10.1016/j.chemgeo.2021.120488}{Liu et al.
         (2021)}.
 
-      \item Add aqueous species in the system Ca-Mg-Na-K-Al-Si-O-H-C-Cl from \href{https://doi.org/10.1016/j.gca.2016.04.026}{Miron et al. (2016)} and \href{https://doi.org/10.2475/07.2017.01}{Miron et al. (2017)}.
+      \item Add aqueous species in the system Ca-Mg-Na-K-Al-Si-O-H-C-Cl from \href{https://doi.org/10.1016/j.gca.2016.04.026}{Miron et al. (2016)} and \href{https://doi.org/10.2475/07.2017.01}{Miron et al. (2017)} to \samp{GEMSFIT.csv}.
       
     }
   }

Added: pkg/CHNOSZ/inst/extdata/OBIGT/GEMSFIT.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/GEMSFIT.csv	                        (rev 0)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/GEMSFIT.csv	2022-02-02 03:25:27 UTC (rev 687)
@@ -0,0 +1,43 @@
+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
+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
+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
+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
+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
+CaHCO3+,NA,CaHCO3+,aq,MWKL17,NA,2022-02-01,cal,-273712.7,,15.839,55.992,13.28,3.7,1.2579,5.252,-2.831,43.112,7.7228,0.3113,1
+CaCO3,NA,CaCO3,aq,MWKL17,NA,2022-02-01,cal,-262687.4,,4.806,-29.603,-15.65,-0.3907,-8.7325,9.1753,-2.4179,-11.5309,-9.0641,-0.038,0
+MgOH+,NA,MgOH+,aq,MWKL17,NA,2022-02-01,cal,-149737.8,,-16.099,30.856,1.66,2.2937,-2.1809,6.6072,-2.6888,31.5415,3.2394,0.795,1
+MgCl+,NA,MgCl+,aq,MWKL17,NA,2022-02-01,cal,-141540.2,,-19.001,25.086,1.25,2.2809,-2.3585,6.677,-2.6815,28.5471,2.0579,0.8389,1
+MgCl2,NA,MgCl2,aq,MWKL17,NA,2022-02-01,cal,-166483.3,,-2.765,40.815,28.25,5.6165,5.9323,3.4184,-3.0242,29.7395,5.2804,-0.038,0
+MgHCO3+,NA,MgHCO3+,aq,MWKL17,NA,2022-02-01,cal,-250682.8,,-4.567,60.872,9.34,3.3,0.1608,5.6868,-2.7875,47.5204,9.3524,0.6204,1
+MgCO3,NA,MgCO3,aq,MWKL17,NA,2022-02-01,cal,-239242.8,,-24.515,-27.4,-18.27,-0.7355,-9.5745,9.5062,-2.3831,-9.8914,-8.616,0,0
+NaCO3-,NA,NaCO3-,aq,MWKL17,NA,2022-02-01,cal,-188774.6,,13.406,-19.673,-1.52,2,-2.335,6.6714,-2.6825,7.7693,-7.1095,1.4265,-1
+NaHCO3,NA,NaHCO3,aq,MWKL17,NA,2022-02-01,cal,-201258.4,,37.921,48.241,31.82,6.1192,7.1597,2.9359,-3.075,34.4381,6.7919,0,0
+KCO3-,NA,KCO3-,aq,MWKL17,NA,2022-02-01,cal,-193772.9,,18.241,-26.972,8.29,3.4128,0.554,5.5266,-2.8018,2.739,-8.5569,1.3525,-1
+KHCO3,NA,KHCO3,aq,MWKL17,NA,2022-02-01,cal,-206090.8,,49.89,32.249,43.2,7.6623,10.9298,1.4497,-3.2307,24.7193,3.5355,-0.038,0
+CO3-2,NA,CO3-2,aq,MWKL17,NA,2022-02-01,cal,-126191,,-11.95,-77.115,-6.06,2.8524,-3.9844,6.4142,-2.6143,-7.9872,-18.8139,3.3914,-2
+HCO3-,NA,HCO3-,aq,MWKL17,NA,2022-02-01,cal,-140261.7,,23.093,-8.329,24.21,2.9936,4.9787,23.5905,-2.9848,12.994,-4.7579,1.2792,-1
+CaSiO3,NA,CaSiO3,aq,MWKL17,NA,2022-02-01,cal,-362130.5,,-4.909,-42.782,15.7,3.1272,-10.5859,42.3257,-2.3414,61.911,-51.1046,0.0935,0
+MgSiO3,NA,MgSiO3,aq,MWKL17,NA,2022-02-01,cal,-338990.2,,-24.379,-40.607,12.1,0.8426,-11.069,52.9604,-2.3216,68.7194,-53.9981,-0.0445,0
+Ca+2,NA,Ca+2,aq,SH88.4,MWKL17.1,2022-02-01,cal,-132127.4,,-13.5,-7.53,-18.06,-0.1947,-7.252,5.2966,-2.4792,9,-2.522,1.2366,2
+Mg+2,NA,Mg+2,aq,SH88.4,MWKL17.1,2022-02-01,cal,-108987.8,,-33,-5.34,-21.55,-0.8217,-8.599,8.39,-2.39,20.8,-5.892,1.5372,2
+CaHSiO3+,NA,CaHSiO3+,aq,SSH97.5,MWKL17.1,2022-02-01,cal,-376457.2,,-1.99,32.87,-6.56,1.0647,-5.1787,7.7785,-2.5649,30.8048,3.6619,0.5831,1
+MgHSiO3+,NA,MgHSiO3+,aq,SSH97.5,MWKL17.1,2022-02-01,cal,-353658.7,,-23.78,37.82,-10.57,0.6289,-6.2428,8.1967,-2.5209,36.7882,4.6702,0.9177,1

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