[CHNOSZ-commits] r548 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Mon Jul 6 16:00:38 CEST 2020 

Author: jedick
Date: 2020-07-06 16:00:37 +0200 (Mon, 06 Jul 2020)
New Revision: 548

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/inst/CHECKLIST
   pkg/CHNOSZ/inst/NEWS
   pkg/CHNOSZ/inst/extdata/OBIGT/AS04.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/OldAA.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/SUPCRT92.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_gas.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/organic_cr.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/organic_gas.csv
Log:
Resave OBIGT/*.csv files with Gnumeric (more efficient quotation style)


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2020-07-06 09:24:03 UTC (rev 547)
+++ pkg/CHNOSZ/DESCRIPTION	2020-07-06 14:00:37 UTC (rev 548)
@@ -1,6 +1,6 @@
 Date: 2020-07-06
 Package: CHNOSZ
-Version: 1.3.6-22
+Version: 1.3.6-23
 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/CHECKLIST
===================================================================
--- pkg/CHNOSZ/inst/CHECKLIST	2020-07-06 09:24:03 UTC (rev 547)
+++ pkg/CHNOSZ/inst/CHECKLIST	2020-07-06 14:00:37 UTC (rev 548)
@@ -1,5 +1,5 @@
 ****************************
-release checklist for CHNOSZ
+Release checklist for CHNOSZ
     (updated 2020-07-06)
 ****************************
 
@@ -15,7 +15,7 @@
 - Check reverse dependencies on CRAN: canprot, ecipex, iemisc as of 2019-08-02
 
 **********************
-updating data in OBIGT
+Updating data in OBIGT
 **********************
 
 - Add data to relevant csv file in extdata/OBIGT.
@@ -43,7 +43,7 @@
   write.csv(co, "OBIGT_check.csv", row.names=FALSE, na="")
 
 ******************
-updating vignettes
+Updating vignettes
 ******************
 
 - Customize rmarkdown installation (in R local library)
@@ -77,7 +77,7 @@
   *minimum* R version (from the DESCRIPTION file)
 
 *************
-documentation 
+Documentation 
 *************
 
 - Update list of documentation topics in examples() with any new ones

Modified: pkg/CHNOSZ/inst/NEWS
===================================================================
--- pkg/CHNOSZ/inst/NEWS	2020-07-06 09:24:03 UTC (rev 547)
+++ pkg/CHNOSZ/inst/NEWS	2020-07-06 14:00:37 UTC (rev 548)
@@ -1,4 +1,4 @@
-CHANGES IN CHNOSZ 1.3.6-21 (2020-07-06)
+CHANGES IN CHNOSZ 1.3.6-23 (2020-07-06)
 ---------------------------------------
 
 MAJOR CHANGES
@@ -80,6 +80,9 @@
 
 - TODO: add missing G and H for dickite and other minerals in SUPCRT92.csv
 
+- TODO: demo/saturation.R: put Al+3 first in basis definition (it's
+  confusing to have H2O first when the reacitons are balanced on Al)
+
 CHANGES IN CHNOSZ 1.3.6 (2020-03-16)
 ------------------------------------
 

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/AS04.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/AS04.csv	2020-07-06 09:24:03 UTC (rev 547)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/AS04.csv	2020-07-06 14:00:37 UTC (rev 548)
@@ -1,4 +1,4 @@
-"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"
-"H4SiO4",NA,H4SiO4,aq,Ste01,NA,31.Aug.06,cal,-312919.933078394,-348676.147227533,45.1003824091778,15.0095602294455,52.3,18.7299235181644,-21.2600382409178,18.6199808795411,-1.20004780114723,58.0305927342256,-20.789913957935,0.0869024856596558,0
-"SiO2",NA,SiO2,aq,AS04,NA,08.Feb.19,cal,-199540,-212179,11.128325,-22.324515,15.575422,1.9,1.7,20,-2.7,32.221331,-25.288582,0.342671,0
-"HSiO3-","HSiO3-",HSiO3-,aq,SSH97.2,CHNOSZ.8,08.Feb.19,cal,-243151,-276276,-1.871675,-21,5,2.9735,-0.5158,5.9467,-2.7575,8.1489,-7.3123,1.5511,-1
+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
+H4SiO4,NA,H4SiO4,aq,Ste01,NA,31.Aug.06,cal,-312919.933078394,-348676.147227533,45.1003824091778,15.0095602294455,52.3,18.7299235181644,-21.2600382409178,18.6199808795411,-1.20004780114723,58.0305927342256,-20.789913957935,0.0869024856596558,0
+SiO2,NA,SiO2,aq,AS04,NA,08.Feb.19,cal,-199540,-212179,11.128325,-22.324515,15.575422,1.9,1.7,20,-2.7,32.221331,-25.288582,0.342671,0
+HSiO3-,HSiO3-,HSiO3-,aq,SSH97.2,CHNOSZ.8,08.Feb.19,cal,-243151,-276276,-1.871675,-21,5,2.9735,-0.5158,5.9467,-2.7575,8.1489,-7.3123,1.5511,-1

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/OldAA.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/OldAA.csv	2020-07-06 09:24:03 UTC (rev 547)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/OldAA.csv	2020-07-06 14:00:37 UTC (rev 548)
@@ -1,65 +1,65 @@
-"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"
-"alanylglycine",NA,C5H10N2O3,aq,Sho92,NA,28.Feb.92,cal,-116730,-186110,50.7,60.3,95.22,14.6503,21.164,12.0751,-3.6538,54.7374,0.7979,-0.4278,0
-"leucylglycine",NA,C8H16N2O3,aq,Sho92,NA,27.Aug.06,cal,-110620,-202660,72.6,118.8,145.34,21.3967,34.6501,13.1805,-4.2113,98.6389,6.4783,-0.7594,0
-"diglycine",NA,C4H8N2O3,aq,Sho92,NA,28.Feb.92,cal,-117020,-175640,54.2,38,76.27,12.0393,15.9447,11.6466,-3.4381,36.349,-1.3673,-0.4808,0
-"diketopiperazine",NA,C4H6N2O2,aq,Sho92,NA,28.Feb.92,cal,-57440,-99300,53.5,17,76.73,12.1058,16.0764,11.6608,-3.4435,19.5904,-3.4064,-0.4702,0
-"glycine","Gly",C2H5NO2,aq,AH97b.2,DLH06.1,25.Aug.06,cal,-90950,-124780,39.29,9.3,43.2,11.3,0.71,3.99,-3.04,28.5,-8.4,0.23,0
-"glycinium","Gly+",C2H6NO2+,aq,AH97b.2,DLH06.1,25.Aug.06,cal,-94160,-125720,46.91,40,56.4,19.57,-7.58,-40.35,5.41,49,-1.8,0.59,0
-"methionine","Met",C5H11NO2S,aq,AH97b.2,DLH06.1,25.Aug.06,cal,-120120,-178520,62.36,70.7,105.4,24.95,6.9,13.59,-7.77,85.3,-6.6,0.13,0
-"[Gly]",NA,H,aq,DLH06.6,NA,25.Aug.06,cal,-6075,-5570,17.31,11.371,9.606,1.83,2.57,1.22,-1.27,6.9,2.2,0,0
-"[Met]",NA,C3H7S,aq,DLH06.6,NA,25.Aug.06,cal,-35245,-59310,40.38,72.739,71.832,15.48,8.76,10.82,-6,63.7,4,-0.1,0
-"[UPBB]",NA,C2H2NO,aq,DLH06.6,NA,25.Aug.06,cal,-21436,-45220,1.62,-4.496,26.296,8.1,-3.75,-6.73,1.13,11.2,-7.5,0.05,0
-"alanate",NA,C3H6NO2-,aq,SK95.1,AH97b.1,3.Sep.06,cal,-75360,-121470,30.71,17.8,61.88,10.6281,17.3648,0.6505,-3.4968,12.685,-4.1859,1.17,-1
-"glycinate",NA,C2H4NO2-,aq,SK95.1,AH97b.1,3.Sep.06,cal,-77610,-114190,30.07,-6.6,43.77,8.1592,11.7696,1.921,-3.2655,12.9389,-4.1859,1.1975,-1
-"Ca(Gly)+",NA,Ca(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-211570,-240519,34.375,59.3,32.6,6.2431,7.4595,2.8241,-3.0873,41.4246,9.0464,0.0543,1
-"Ca(Gly)2",NA,Ca(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-290215,-351722,77.929,131,89,13.9371,26.2517,-4.5733,-3.8641,82.6597,23.6485,-0.03,0
-"Mg(Gly)+",NA,Mg(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-190820,-227064,7.788,64.2,28.7,5.8466,6.4953,3.1944,-3.0474,48.0086,10.0502,0.4555,1
-"Mg(Gly)2",NA,Mg(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-272534,-343783,43.136,140.6,84.7,13.3443,24.8034,-4.0028,-3.8043,88.2942,25.6069,-0.03,0
-"Sr(Gly)+",NA,Sr(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-213664,-241197,42.515,53.6,33.3,6.3007,7.6019,2.7652,-3.0932,36.9719,7.8914,-0.0684,1
-"Sr(Gly)2",NA,Sr(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-291859,-351200,88.581,119.9,89.8,14.0476,26.5176,-4.6704,-3.8751,76.1763,21.395,-0.03,0
-"Ba(Gly)+",NA,Ba(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-213671,-237698,55.917,48.6,38.7,6.9656,9.2295,2.1164,-3.1604,32.1389,6.8602,-0.2709,1
-"Ba(Gly)2",NA,Ba(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-292479,-347082,106.12,110.1,95.8,14.8647,28.514,-5.4575,-3.9577,70.3874,19.383,-0.03,0
-"Mn(Gly)+",NA,Mn(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-137101,-167693,26.59,67,33.7,6.4299,7.9186,2.6372,-3.1063,47.0493,10.6185,0.1739,1
-"Mn(Gly)2",NA,Mn(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-218761,-282627,67.741,146.1,90.2,14.1002,26.6481,-4.7253,-3.8805,91.4846,26.7157,-0.03,0
-"Fe(Gly)+",NA,Fe(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-105368,-137141,21.59,58,28,5.6774,6.0837,3.3533,-3.0304,42.4593,8.7852,0.2482,1
-"Fe(Gly)2",NA,Fe(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-187369,-252307,61.198,128.5,83.9,13.2339,24.5311,-3.8903,-3.793,81.1932,23.1388,-0.03,0
-"Ni(Gly)+",NA,Ni(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-96871,-131179,13.59,49.9,20.4,4.6813,3.6515,4.3097,-2.9299,38.8214,7.1352,0.3686,1
-"Ni(Gly)2",NA,Ni(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-181191,-249835,51.18,112.7,75.4,12.0787,21.7107,-2.7819,-3.6764,71.9311,19.9195,-0.03,0
-"Cu(Gly)+",NA,Cu(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-73625,-104298,26.59,63.4,25.3,5.2864,5.1238,3.7413,-2.9907,44.9395,9.8852,0.1739,1
-"Cu(Gly)2",NA,Cu(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-161137,-225550,66.18,139,80.9,12.8262,23.5338,-3.4944,-3.7518,87.3679,25.285,-0.03,0
-"Zn(Gly)+",NA,Zn(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-120148,-153499,19.59,62.1,25.6,5.3677,5.3226,3.6628,-2.9989,45.1185,9.6102,0.2792,1
-"Zn(Gly)2",NA,Zn(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-203799,-271188,58.18,136.4,81.3,12.8771,23.6625,-3.5537,-3.7571,85.8243,24.7484,-0.03,0
-"Pb(Gly)+",NA,Pb(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-90780,-114202,58.508,47.7,35.3,6.4949,8.079,2.5712,-3.1129,31.2483,6.6769,-0.3103,1
-"Pb(Gly)2",NA,Pb(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-173013,-226772,109.51,108.3,92.1,14.355,27.2722,-4.9746,-3.9063,69.3582,19.0253,-0.03,0
-"Co(Gly)+",NA,Co(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-97525,-130972,16.59,58.7,25.5,5.3683,5.3273,3.6539,-2.9991,43.5722,8.9227,0.326,1
-"Co(Gly)2",NA,Co(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-180617,-247207,58.18,129.8,81.2,12.8601,23.6197,-3.5341,-3.7553,81.9652,23.407,-0.03,0
-"Cd(Gly)+",NA,Cd(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-102566,-133978,28.59,68.4,35.3,6.6477,8.4525,2.4231,-3.1283,47.5446,10.8935,0.1417,1
-"Cd(Gly)2",NA,Cd(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-185236,-250387,68.18,148.7,92.1,14.355,27.2722,-4.9746,-3.9063,93.0282,27.2523,-0.03,0
-"Eu(Gly)+",NA,Eu(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-208959,-236026,49.509,89.8,50.3,8.5841,13.176,0.5767,-3.3236,57.1645,15.2476,-0.1738,1
-"Eu(Gly)2",NA,Eu(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-288477,-346709,97.734,190.4,108.7,16.6314,32.8272,-7.1514,-4.136,117.4699,35.7476,-0.03,0
-"Ca(Ala)+",NA,Ca(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-209172,-247643,35.015,104.6,50.7,8.7124,13.4888,0.454,-3.3365,67.7227,18.2713,0.0279,1
-"Ca(Ala)2",NA,Ca(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-285446,-365834,79.755,239.1,127.3,19.1765,39.0448,-9.6021,-4.393,146.0369,45.6768,-0.03,0
-"Mg(Ala)+",NA,Mg(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-186539,-232305,8.428,109.5,46.8,8.3169,12.5282,0.821,-3.2968,74.3351,19.275,0.4322,1
-"Mg(Ala)2",NA,Mg(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-263631,-353761,44.962,248.8,123,18.5836,37.5967,-9.0318,-4.3331,151.6713,47.6352,-0.03,0
-"Sr(Ala)+",NA,Sr(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-211130,-248184,43.155,98.9,51.4,8.77,13.6312,0.3947,-3.3424,63.2691,17.1163,-0.0948,1
-"Sr(Ala)2",NA,Sr(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-286831,-365053,90.407,228.1,128.1,19.2869,39.3109,-9.699,-4.404,139.5534,43.4233,-0.03,0
-"Ba(Ala)+",NA,Ba(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-210713,-244263,56.557,93.7,56.8,9.4348,15.2528,-0.2391,-3.4095,58.4325,16.085,-0.2977,1
-"Ba(Ala)2",NA,Ba(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-286687,-360171,107.946,218.2,134.1,20.104,41.3073,-10.4865,-4.4865,133.7647,41.4112,-0.03,0
-"Mn(Ala)+",NA,Mn(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-134280,-173740,29.425,112.3,51.8,8.8873,13.9167,0.2842,-3.3542,73.0237,19.8433,0.1124,1
-"Mn(Ala)2",NA,Mn(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-213474,-295365,72.44,254.2,128.5,19.3395,39.4414,-9.7539,-4.4094,154.8617,48.744,-0.03,0
-"Fe(Ala)+",NA,Fe(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-103952,-146326,18.518,103.3,46.1,8.1661,12.1558,0.976,-3.2814,69.2856,18.01,0.2792,1
-"Fe(Ala)2",NA,Fe(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-184387,-269655,58.166,236.6,122.2,18.4732,37.3244,-8.9189,-4.3219,144.5703,45.1671,-0.03,0
-"Ni(Ala)+",NA,Ni(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-94227,-137691,15.46,95.2,38.5,7.1451,9.664,1.9536,-3.1784,64.9703,16.36,0.326,1
-"Ni(Ala)2",NA,Ni(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-175945,-264092,50.92,220.8,113.8,17.318,34.504,-7.8105,-4.2053,135.3083,41.9478,-0.03,0
-"Cu(Ala)+",NA,Cu(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,06.Feb.19,cal,-71295,-110530,25.46,108.7,43.4,7.7387,11.1165,1.3762,-3.2385,70.7759,19.11,0.0974,1
-"Cu(Ala)2",NA,Cu(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,06.Feb.19,cal,-156054,-238480,65.92,247.2,119.2,18.0655,36.3271,-8.523,-4.2807,150.7452,47.3132,-0.03,0
-"Zn(Ala)+",NA,Zn(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-117313,-161024,17.46,107.4,43.8,7.8514,11.3891,1.2746,-3.2497,71.8106,18.835,0.2956,1
-"Zn(Ala)2",NA,Zn(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-198512,-284509,60.92,244.5,119.6,18.1164,36.4558,-8.5823,-4.286,149.2015,46.7767,-0.03,0
-"Pb(Ala)+",NA,Pb(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-87891,-120835,59.148,93,53.4,8.964,14.1088,0.1992,-3.3622,57.5413,15.9017,-0.3372,1
-"Pb(Ala)2",NA,Pb(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-167671,-240311,111.336,216.4,130.4,19.5944,40.0653,-10.0034,-4.4352,132.7356,41.0535,-0.03,0
-"Co(Ala)+",NA,Co(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-94799,-136805,20.46,104,43.6,7.8202,11.3148,1.299,-3.2467,69.3955,18.1475,0.2482,1
-"Co(Ala)2",NA,Co(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-175193,-260392,60.92,238,119.4,18.0995,36.4127,-8.5626,-4.2842,145.3423,45.4353,-0.03,0
-"Cd(Ala)+",NA,Cd(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-100782,-141576,29.698,113.7,53.4,9.1151,14.4742,0.063,-3.3773,73.7914,20.1183,0.1098,1
-"Cd(Ala)2",NA,Cd(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-181340,-264540,72.797,256.8,130.4,19.5944,40.0653,-10.0034,-4.4352,156.4053,49.2806,-0.03,0
-"Eu(Ala)+",NA,Eu(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-206029,-242617,50.149,135,68.4,11.0532,19.2058,-1.7947,-3.5729,83.4588,24.4724,-0.2006,1
-"Eu(Ala)2",NA,Eu(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-282521,-359634,99.56,298.5,147,21.8707,45.6205,-12.1799,-4.6649,180.847,57.7759,-0.03,0
+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
+alanylglycine,NA,C5H10N2O3,aq,Sho92,NA,28.Feb.92,cal,-116730,-186110,50.7,60.3,95.22,14.6503,21.164,12.0751,-3.6538,54.7374,0.7979,-0.4278,0
+leucylglycine,NA,C8H16N2O3,aq,Sho92,NA,27.Aug.06,cal,-110620,-202660,72.6,118.8,145.34,21.3967,34.6501,13.1805,-4.2113,98.6389,6.4783,-0.7594,0
+diglycine,NA,C4H8N2O3,aq,Sho92,NA,28.Feb.92,cal,-117020,-175640,54.2,38,76.27,12.0393,15.9447,11.6466,-3.4381,36.349,-1.3673,-0.4808,0
+diketopiperazine,NA,C4H6N2O2,aq,Sho92,NA,28.Feb.92,cal,-57440,-99300,53.5,17,76.73,12.1058,16.0764,11.6608,-3.4435,19.5904,-3.4064,-0.4702,0
+glycine,Gly,C2H5NO2,aq,AH97b.2,DLH06.1,25.Aug.06,cal,-90950,-124780,39.29,9.3,43.2,11.3,0.71,3.99,-3.04,28.5,-8.4,0.23,0
+glycinium,Gly+,C2H6NO2+,aq,AH97b.2,DLH06.1,25.Aug.06,cal,-94160,-125720,46.91,40,56.4,19.57,-7.58,-40.35,5.41,49,-1.8,0.59,0
+methionine,Met,C5H11NO2S,aq,AH97b.2,DLH06.1,25.Aug.06,cal,-120120,-178520,62.36,70.7,105.4,24.95,6.9,13.59,-7.77,85.3,-6.6,0.13,0
+[Gly],NA,H,aq,DLH06.6,NA,25.Aug.06,cal,-6075,-5570,17.31,11.371,9.606,1.83,2.57,1.22,-1.27,6.9,2.2,0,0
+[Met],NA,C3H7S,aq,DLH06.6,NA,25.Aug.06,cal,-35245,-59310,40.38,72.739,71.832,15.48,8.76,10.82,-6,63.7,4,-0.1,0
+[UPBB],NA,C2H2NO,aq,DLH06.6,NA,25.Aug.06,cal,-21436,-45220,1.62,-4.496,26.296,8.1,-3.75,-6.73,1.13,11.2,-7.5,0.05,0
+alanate,NA,C3H6NO2-,aq,SK95.1,AH97b.1,3.Sep.06,cal,-75360,-121470,30.71,17.8,61.88,10.6281,17.3648,0.6505,-3.4968,12.685,-4.1859,1.17,-1
+glycinate,NA,C2H4NO2-,aq,SK95.1,AH97b.1,3.Sep.06,cal,-77610,-114190,30.07,-6.6,43.77,8.1592,11.7696,1.921,-3.2655,12.9389,-4.1859,1.1975,-1
+Ca(Gly)+,NA,Ca(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-211570,-240519,34.375,59.3,32.6,6.2431,7.4595,2.8241,-3.0873,41.4246,9.0464,0.0543,1
+Ca(Gly)2,NA,Ca(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-290215,-351722,77.929,131,89,13.9371,26.2517,-4.5733,-3.8641,82.6597,23.6485,-0.03,0
+Mg(Gly)+,NA,Mg(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-190820,-227064,7.788,64.2,28.7,5.8466,6.4953,3.1944,-3.0474,48.0086,10.0502,0.4555,1
+Mg(Gly)2,NA,Mg(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-272534,-343783,43.136,140.6,84.7,13.3443,24.8034,-4.0028,-3.8043,88.2942,25.6069,-0.03,0
+Sr(Gly)+,NA,Sr(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-213664,-241197,42.515,53.6,33.3,6.3007,7.6019,2.7652,-3.0932,36.9719,7.8914,-0.0684,1
+Sr(Gly)2,NA,Sr(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-291859,-351200,88.581,119.9,89.8,14.0476,26.5176,-4.6704,-3.8751,76.1763,21.395,-0.03,0
+Ba(Gly)+,NA,Ba(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-213671,-237698,55.917,48.6,38.7,6.9656,9.2295,2.1164,-3.1604,32.1389,6.8602,-0.2709,1
+Ba(Gly)2,NA,Ba(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-292479,-347082,106.12,110.1,95.8,14.8647,28.514,-5.4575,-3.9577,70.3874,19.383,-0.03,0
+Mn(Gly)+,NA,Mn(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-137101,-167693,26.59,67,33.7,6.4299,7.9186,2.6372,-3.1063,47.0493,10.6185,0.1739,1
+Mn(Gly)2,NA,Mn(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-218761,-282627,67.741,146.1,90.2,14.1002,26.6481,-4.7253,-3.8805,91.4846,26.7157,-0.03,0
+Fe(Gly)+,NA,Fe(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-105368,-137141,21.59,58,28,5.6774,6.0837,3.3533,-3.0304,42.4593,8.7852,0.2482,1
+Fe(Gly)2,NA,Fe(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-187369,-252307,61.198,128.5,83.9,13.2339,24.5311,-3.8903,-3.793,81.1932,23.1388,-0.03,0
+Ni(Gly)+,NA,Ni(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-96871,-131179,13.59,49.9,20.4,4.6813,3.6515,4.3097,-2.9299,38.8214,7.1352,0.3686,1
+Ni(Gly)2,NA,Ni(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-181191,-249835,51.18,112.7,75.4,12.0787,21.7107,-2.7819,-3.6764,71.9311,19.9195,-0.03,0
+Cu(Gly)+,NA,Cu(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-73625,-104298,26.59,63.4,25.3,5.2864,5.1238,3.7413,-2.9907,44.9395,9.8852,0.1739,1
+Cu(Gly)2,NA,Cu(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-161137,-225550,66.18,139,80.9,12.8262,23.5338,-3.4944,-3.7518,87.3679,25.285,-0.03,0
+Zn(Gly)+,NA,Zn(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-120148,-153499,19.59,62.1,25.6,5.3677,5.3226,3.6628,-2.9989,45.1185,9.6102,0.2792,1
+Zn(Gly)2,NA,Zn(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-203799,-271188,58.18,136.4,81.3,12.8771,23.6625,-3.5537,-3.7571,85.8243,24.7484,-0.03,0
+Pb(Gly)+,NA,Pb(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-90780,-114202,58.508,47.7,35.3,6.4949,8.079,2.5712,-3.1129,31.2483,6.6769,-0.3103,1
+Pb(Gly)2,NA,Pb(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-173013,-226772,109.51,108.3,92.1,14.355,27.2722,-4.9746,-3.9063,69.3582,19.0253,-0.03,0
+Co(Gly)+,NA,Co(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-97525,-130972,16.59,58.7,25.5,5.3683,5.3273,3.6539,-2.9991,43.5722,8.9227,0.326,1
+Co(Gly)2,NA,Co(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-180617,-247207,58.18,129.8,81.2,12.8601,23.6197,-3.5341,-3.7553,81.9652,23.407,-0.03,0
+Cd(Gly)+,NA,Cd(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-102566,-133978,28.59,68.4,35.3,6.6477,8.4525,2.4231,-3.1283,47.5446,10.8935,0.1417,1
+Cd(Gly)2,NA,Cd(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-185236,-250387,68.18,148.7,92.1,14.355,27.2722,-4.9746,-3.9063,93.0282,27.2523,-0.03,0
+Eu(Gly)+,NA,Eu(C2H4NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-208959,-236026,49.509,89.8,50.3,8.5841,13.176,0.5767,-3.3236,57.1645,15.2476,-0.1738,1
+Eu(Gly)2,NA,Eu(C2H4NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-288477,-346709,97.734,190.4,108.7,16.6314,32.8272,-7.1514,-4.136,117.4699,35.7476,-0.03,0
+Ca(Ala)+,NA,Ca(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-209172,-247643,35.015,104.6,50.7,8.7124,13.4888,0.454,-3.3365,67.7227,18.2713,0.0279,1
+Ca(Ala)2,NA,Ca(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-285446,-365834,79.755,239.1,127.3,19.1765,39.0448,-9.6021,-4.393,146.0369,45.6768,-0.03,0
+Mg(Ala)+,NA,Mg(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-186539,-232305,8.428,109.5,46.8,8.3169,12.5282,0.821,-3.2968,74.3351,19.275,0.4322,1
+Mg(Ala)2,NA,Mg(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-263631,-353761,44.962,248.8,123,18.5836,37.5967,-9.0318,-4.3331,151.6713,47.6352,-0.03,0
+Sr(Ala)+,NA,Sr(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-211130,-248184,43.155,98.9,51.4,8.77,13.6312,0.3947,-3.3424,63.2691,17.1163,-0.0948,1
+Sr(Ala)2,NA,Sr(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-286831,-365053,90.407,228.1,128.1,19.2869,39.3109,-9.699,-4.404,139.5534,43.4233,-0.03,0
+Ba(Ala)+,NA,Ba(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-210713,-244263,56.557,93.7,56.8,9.4348,15.2528,-0.2391,-3.4095,58.4325,16.085,-0.2977,1
+Ba(Ala)2,NA,Ba(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-286687,-360171,107.946,218.2,134.1,20.104,41.3073,-10.4865,-4.4865,133.7647,41.4112,-0.03,0
+Mn(Ala)+,NA,Mn(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-134280,-173740,29.425,112.3,51.8,8.8873,13.9167,0.2842,-3.3542,73.0237,19.8433,0.1124,1
+Mn(Ala)2,NA,Mn(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-213474,-295365,72.44,254.2,128.5,19.3395,39.4414,-9.7539,-4.4094,154.8617,48.744,-0.03,0
+Fe(Ala)+,NA,Fe(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-103952,-146326,18.518,103.3,46.1,8.1661,12.1558,0.976,-3.2814,69.2856,18.01,0.2792,1
+Fe(Ala)2,NA,Fe(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-184387,-269655,58.166,236.6,122.2,18.4732,37.3244,-8.9189,-4.3219,144.5703,45.1671,-0.03,0
+Ni(Ala)+,NA,Ni(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-94227,-137691,15.46,95.2,38.5,7.1451,9.664,1.9536,-3.1784,64.9703,16.36,0.326,1
+Ni(Ala)2,NA,Ni(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-175945,-264092,50.92,220.8,113.8,17.318,34.504,-7.8105,-4.2053,135.3083,41.9478,-0.03,0
+Cu(Ala)+,NA,Cu(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,06.Feb.19,cal,-71295,-110530,25.46,108.7,43.4,7.7387,11.1165,1.3762,-3.2385,70.7759,19.11,0.0974,1
+Cu(Ala)2,NA,Cu(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,06.Feb.19,cal,-156054,-238480,65.92,247.2,119.2,18.0655,36.3271,-8.523,-4.2807,150.7452,47.3132,-0.03,0
+Zn(Ala)+,NA,Zn(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-117313,-161024,17.46,107.4,43.8,7.8514,11.3891,1.2746,-3.2497,71.8106,18.835,0.2956,1
+Zn(Ala)2,NA,Zn(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-198512,-284509,60.92,244.5,119.6,18.1164,36.4558,-8.5823,-4.286,149.2015,46.7767,-0.03,0
+Pb(Ala)+,NA,Pb(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-87891,-120835,59.148,93,53.4,8.964,14.1088,0.1992,-3.3622,57.5413,15.9017,-0.3372,1
+Pb(Ala)2,NA,Pb(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-167671,-240311,111.336,216.4,130.4,19.5944,40.0653,-10.0034,-4.4352,132.7356,41.0535,-0.03,0
+Co(Ala)+,NA,Co(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-94799,-136805,20.46,104,43.6,7.8202,11.3148,1.299,-3.2467,69.3955,18.1475,0.2482,1
+Co(Ala)2,NA,Co(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-175193,-260392,60.92,238,119.4,18.0995,36.4127,-8.5626,-4.2842,145.3423,45.4353,-0.03,0
+Cd(Ala)+,NA,Cd(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-100782,-141576,29.698,113.7,53.4,9.1151,14.4742,0.063,-3.3773,73.7914,20.1183,0.1098,1
+Cd(Ala)2,NA,Cd(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-181340,-264540,72.797,256.8,130.4,19.5944,40.0653,-10.0034,-4.4352,156.4053,49.2806,-0.03,0
+Eu(Ala)+,NA,Eu(C3H6NO2)+,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-206029,-242617,50.149,135,68.4,11.0532,19.2058,-1.7947,-3.5729,83.4588,24.4724,-0.2006,1
+Eu(Ala)2,NA,Eu(C3H6NO2)2,aq,SK95.1,CHNOSZ.2,3.Sep.06,cal,-282521,-359634,99.56,298.5,147,21.8707,45.6205,-12.1799,-4.6649,180.847,57.7759,-0.03,0

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv	2020-07-06 09:24:03 UTC (rev 547)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv	2020-07-06 14:00:37 UTC (rev 548)
@@ -1,170 +1,170 @@
-"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"
-"H2AsO3-","H2AsO3-",H2AsO3-,aq,SH88.2,NA,3.Jul.87,cal,-140330,-170840,26.4,-2.9,26.4,5.7934,6.3646,3.2485,-3.0421,15.8032,-3.6253,1.2305,-1
-"Ag(Ac)",NA,AgCH3COO,aq,SK93.1,NA,17.Aug.92,cal,-70840,-91650,38.9,72.5,48.6,8.3987,12.7257,0.7485,-3.305,48.3694,11.73,-0.03,0
-"Ag(Ac)2-",NA,Ag(CH3COO)2-,aq,SK93.1,NA,17.Aug.92,cal,-158990,-210560,49.9,164.9,103.5,16.2287,31.8418,-6.7592,-4.0952,110.8373,30.5473,0.8741,-1
-"Cu(Ac)",NA,CuCH3COO,aq,SK93.1,NA,19.Aug.92,cal,-76770,-99970,28.7,85.5,40.5,7.3009,10.0483,1.7946,-3.1943,56.0175,14.3883,-0.03,0
-"Cu(Ac)2-",NA,Cu(CH3COO)2-,aq,SK93.1,NA,10.Sep.92,cal,-165000,-219740,37,190.3,94.6,15.0715,29.0205,-5.6592,-3.9786,127.5564,35.7339,1.0691,-1
-"Au(Ac)",NA,AuCH3COO,aq,SK93.1,NA,10.Sep.92,cal,-49870,-68310,48,56.1,61.8,10.213,17.1576,-0.9969,-3.4882,38.7432,8.3843,-0.03,0
-"Au(Ac)2-",NA,Au(CH3COO)2-,aq,SK93.1,NA,10.Sep.92,cal,-138240,-186750,61.3,132.8,118.3,18.1917,36.6392,-8.6534,-4.2936,90.461,24.0193,0.701,-1
-"Pd+2","Pd+2",Pd+2,aq,SS98a.3,NA,9.Apr.92,cal,42200,42540,-21.1,-5.7,-19.4,-0.3631,-8.6602,9.1359,-2.4209,17.1907,-4.1915,1.5579,2
-"Pt+2","Pt+2",Pt+2,aq,SS98a.3,NA,9.Apr.92,cal,61600,60900,-23.6,-7,-21.7,-0.6648,-9.3985,9.4293,-2.3904,16.8028,-4.4624,1.6005,2
-"PdSO4","Pd(SO4)",Pd(SO4),aq,SS98a.3,NA,14.Apr.92,cal,-139000,-173450,-0.9,-20.1,4,2.3022,-2.1585,6.5951,-2.6897,-5.8662,-7.1207,-0.03,0
-"PdO","PdO",PdO,aq,SS98a.3,NA,14.Apr.92,cal,-11500,-24320,-9.5,-4.7,-16.3,-0.4755,-8.9398,9.256,-2.4093,3.1356,-3.9919,-0.03,0
-"Pd(SO4)2-2","Pd(SO4)2-2",Pd(SO4)2-2,aq,SS98a.3,NA,14.Apr.95,cal,-319640,-388900,19.2,-34.4,27.4,6.502,8.0916,2.5759,-3.1134,12.9271,-10.0418,2.9221,-2
-"PtCl+","PtCl+",PtCl+,aq,SS98a.3,NA,14.Apr.95,cal,18380,10030,-7,21.7,1.1,2.3363,-2.0793,6.5718,-2.6929,22.821,0.6543,0.6557,1
-"PtCl2","PtCl2",PtCl2,aq,SS98a.3,NA,14.Apr.95,cal,-22290,-41110,0.1,39.2,27.3,5.8026,6.3859,3.2424,-3.0429,24.6982,3.5025,-0.03,0
-"PtCl3-","PtCl3-",PtCl3-,aq,SS98a.3,NA,14.Apr.95,cal,-57760,-90150,-3.1,45.6,57.4,10.4995,17.8547,-1.2658,-3.517,42.0877,4.0842,1.6759,-1
-"PtCl4-2","PtCl4-2",PtCl4-2,aq,SS98a.3,NA,14.Apr.95,cal,-91210,-141160,-19.8,40.9,91.8,15.7103,30.5792,-6.27,-4.043,54.1382,2.3994,3.51,-2
-"PtSO4","Pt(SO4)",Pt(SO4),aq,SS98a.3,NA,14.Apr.95,cal,-120300,-155850,-3.6,-21.4,2,2.0253,-2.837,6.8659,-2.6616,-6.6457,-7.3916,-0.03,0
-"Pt(SO4)2-2","Pt(SO4)2-2",Pt(SO4)2-2,aq,SS98a.3,NA,14.Apr.95,cal,-300670,-371080,16.4,-35.8,25.7,6.277,7.5454,2.7833,-3.0908,12.5104,-10.3208,2.9641,-2
-"Pt(SO4)3-4","Pt(SO4)3-4",Pt(SO4)3-4,aq,SS98a.3,NA,14.Apr.95,cal,-480380,-588630,36.3,-50.2,49.3,10.5204,17.906,-1.2876,-3.5191,31.4399,-13.2501,5.9335,-4
-"PtOH+","Pt(OH)+",Pt(OH)+,aq,SS98a.3,NA,14.Apr.92,cal,1560,-10700,-6.7,16.6,-15,-0.0659,-7.935,8.8518,-2.4509,21.9365,0.3468,0.6557,1
-"PtO","PtO",PtO,aq,SS98a.3,NA,14.Apr.92,cal,-1130,-15300,-13,-0.7,-17.9,-0.6945,-9.4705,9.4567,-2.3874,5.4799,-3.1771,-0.03,0
-"PdOH+","Pd(OH)+",Pd(OH)+,aq,SS98a.3,NA,13.Jul.95,cal,-13130,-24120,-3.4,12.8,-13.5,0.1226,-7.4741,8.6697,-2.4699,19.2537,-0.4271,0.6063,1
-"Pd(SO4)3-4","Pd(SO4)3-4",Pd(SO4)3-4,aq,SS98a.3,NA,28.Jul.94,cal,-499900,-603950,39.4,-48.2,50.8,10.7074,18.3646,-1.4712,-3.5381,32.1909,-12.8528,5.891,-4
-"HCl","HCl",HCl,aq,MS97.2,SLOP98.11,30.Jul.96,cal,-30410,-42054,3.2,NA,NA,1.2547,-4.7177,7.6043,-2.584,16.7134,2.8727,-0.7,0
-"ZnCl+","ZnCl+",ZnCl+,aq,SSH97.3,NA,16.Sep.97,cal,-66850,-66240,23,19.9,-1.28,1.6583,-3.7293,7.2088,-2.6248,19.6947,1.0191,0.2025,1
-"ZnCl2","ZnCl2",ZnCl2,aq,SSH97.3,NA,16.Sep.97,cal,-98300,-109080,27.03,34.7,24.82,5.1486,4.7929,3.8592,-2.9771,26.1528,4.0338,-0.038,0
-"ZnCl3-","ZnCl3-",ZnCl3-,aq,SSH97.3,NA,2.Oct.97,cal,-129310,-151060,25,41.97,53.9,9.5636,15.5732,-0.3779,-3.4227,42.2912,5.5147,1.2513,-1
-"Zn(Ac)+","Zn(Ac)+",ZnCH3COO+,aq,SSH97.4,NA,18.Sep.97,cal,-125660,-155120,9.4,86.2,21.52,4.8484,4.06,4.1473,-2.9468,60.4626,14.5244,0.41,1
-"Zn(Ac)2","Zn(Ac)2",Zn(CH3COO)2,aq,SSH97.4,NA,18.Sep.97,cal,-216450,-271500,22.47,193.3,73.02,11.7443,20.8978,-2.4707,-3.6429,119.1022,36.3407,-0.038,0
-"Zn(Ac)3-","Zn(Ac)3-",Zn(CH3COO)3-,aq,SSH97.4,SLOP16.2,2.Jun.98,cal,-305740,-408093,25,316.5,130.4,20.0332,41.1373,-10.4257,-4.4796,203.1827,61.4365,1.2513,-1
-"AgCl","AgCl",AgCl,aq,SSH97.3,NA,16.Sep.97,cal,-17450,-18270,34.1,6.7,25.24,5.2088,4.9399,3.8015,-2.9832,9.8168,-1.6698,-0.03,0
-"AgCl2-","AgCl2-",AgCl2-,aq,SSH97.3,NA,16.Sep.97,cal,-51560,-61130,47,7.8,54.37,9.5149,15.4544,-0.3312,-3.4178,19.185,-1.4457,0.9169,-1
-"AgCl3-2","AgCl3-2",AgCl3-2,aq,SSH97.3,NA,2.Oct.97,cal,-82710,-105613,44.5,10.69,86.82,14.504,27.6363,-5.1192,-3.9214,35.8339,-0.857,2.5402,-2
-"AuCl","AuCl",AuCl,aq,SSH97.3,NA,2.Oct.97,cal,-3184,-2140,41.47,-9.83,38.61,7.0357,9.4008,2.0481,-3.1676,0.0551,-5.0371,-0.038,0
-"AuCl2-","AuCl2-",AuCl2-,aq,SSH97.3,NA,2.Oct.97,cal,-36781,-44725,53.6,-24.52,69.26,11.5192,20.3482,-2.2547,-3.6201,-0.6764,-8.03,0.8173,-1
-"CuCl","CuCl",CuCl,aq,SSH97.3,NA,2.Oct.97,cal,-22608,-26338,22.06,19.64,17.22,4.1084,2.253,4.8575,-2.8721,17.3292,0.967,-0.038,0
-"CuCl2-","CuCl2-",CuCl2-,aq,SSH97.3,NA,2.Oct.97,cal,-58038,-72903,26.96,32.99,45.43,8.3943,12.7182,0.7442,-3.3047,36.7555,3.6846,1.2219,-1
-"Ag(HS)2-","Ag(HS)2-",Ag(HS)2-,aq,SSH97.1,NA,9.Oct.97,cal,0,-8200,44.68,38.1,60.5,10.3654,17.5311,-1.1475,-3.5037,37.2753,4.7273,0.9527,-1
-"Au(HS)2-","Au(HS)2-",Au(HS)2-,aq,SSH97.1,NA,9.Oct.97,cal,2429,-2509,56.77,6.06,75.39,12.342,22.3572,-3.0443,-3.7032,16.8038,-1.8007,0.7693,-1
-"Ag+","Ag+",Ag+,aq,SH88.3,NA,07.Nov.97,cal,18427,25275,17.54,7.9,-0.8,1.7285,-3.5608,7.1496,-2.6318,12.7862,-1.4254,0.216,1
-"Au+","Au+",Au+,aq,SSWS97.2,SH88.1,13.Nov.97,cal,39000,47900,25.6,-0.3,12.5,3.5312,0.8428,5.4139,-2.8137,7.5089,-3.0956,0.1648,1
-"Cu+","Cu+",Cu+,aq,SSWS97.2,SH88.1,13.Nov.97,cal,11950,17132,9.7,13.7,-8,0.807,-5.804,8.0165,-2.539,17.9233,-0.2438,0.4046,1
-"Zn+2","Zn+2",Zn+2,aq,SSWS97.5,SH88.1,07.Nov.97,cal,-35200,-36660,-26.2,-5.33,-24.3,-1.0676,-8.929,6.1282,-2.4098,18.74,-5.37,1.4574,2
-"AgOH","AgOH",AgOH,aq,SSWS97,NA,14.Nov.97,cal,-21900,-31800,17.2,-10.6,3.9,2.2885,-2.1912,6.6063,-2.6883,-0.3221,-5.1937,-0.03,0
-"AsO4-3","AsO4-3",AsO4-3,aq,SSWS97.3,NA,11.Nov.97,cal,-154970,-212270,-38.9,-116.1,-18.7,1.0308,-5.2609,7.8091,-2.5614,-12.1352,-26.6841,5.399,-3
-"HAsO4-2","HAsO4-2",HAsO4-2,aq,SSWS97.3,NA,11.Nov.97,cal,-170790,-216620,-0.4,-47.5,11.3,4.3994,2.9611,4.5853,-2.9013,7.9908,-12.7102,3.2197,-2
-"H2AsO4-","H2AsO4-",H2AsO4-,aq,SSWS97.3,NA,11.Nov.97,cal,-180010,-217390,28,-0.6,33.4,6.7429,8.6835,2.3351,-3.1379,16.9206,-3.1567,1.2055,-1
-"H3AsO4","H3AsO4",H3AsO4,aq,SSWS97.3,NA,11.Nov.97,cal,-183100,-215700,44,25.8,45.9,7.9357,11.5925,1.199,-3.2581,18.2805,2.2209,-0.3263,0
-"AsO2-","AsO2-",AsO2-,aq,SSWS97.3,NA,11.Nov.97,cal,-83650,-102540,9.7,-28,6.9,3.2101,0.0554,5.7305,-2.7812,3.4104,-8.7381,1.482,-1
-"HAsO2","HAsO2",HAsO2,aq,SSWS97.3,NA,11.Nov.97,cal,-96240,-109110,30.1,2.9,28.3,5.5984,5.8913,3.428,-3.0224,6.799,-2.4438,-0.1158,0
-"AlO2-","AlO2-",AlO2-1,aq,SSWS97.4,NA,07.Nov.97,cal,-198693,-222125,-7.22,-11.9,10,3.7221,3.9954,-1.5879,-2.9441,15.2391,-5.4585,1.7418,-1
-"Al+3","Al+3",Al+3,aq,SSWS97.4,NA,07.Nov.97,cal,-115609,-126834,-77.7,-32.5,-44.4,-3.3802,-17.0071,14.5185,-2.0758,10.7,-8.06,2.753,3
-"AlOH+2","AlOH+2",AlOH+2,aq,SSWS97.4,NA,13.Nov.97,cal,-165475,-183300,-44.2,13.2,-2.2,2.0469,-2.7813,6.8376,-2.6639,29.7923,-0.3457,1.7247,2
-"AlO+","AlO+",AlO+1,aq,SSWS97.4,NA,13.Nov.97,cal,-158188,-170900,-27,-30,0.6,2.1705,-2.4811,6.7241,-2.6763,-2.5983,-9.1455,0.957,1
-"HAlO2","HAlO2(AQ)",HAlO2,aq,SSWS97.4,NA,13.Nov.97,cal,-207700,-227500,5,-50,13,3.5338,0.8485,5.4132,-2.814,-23.4129,-13.2195,-0.03,0
-"ZnOH+","ZnOH+",ZnOH+1,aq,SSWS97.5,NA,14.Nov.97,cal,-81190,-86990,15,10,-5.3,1.1499,-4.9677,7.6896,-2.5735,15.0306,-0.9975,0.326,1
-"ZnO","ZnO",ZnO,aq,SSWS97.5,NA,14.Nov.97,cal,-67420,-78290,-2,-10,-21.9,-1.2418,-10.8072,9.9819,-2.3321,0.0295,-5.0715,-0.03,0
-"HZnO2-","HZnO2-",HZnO2-1,aq,SSWS97.5,NA,14.Nov.97,cal,-110720,-142370,-16,20,-13.4,0.5623,-6.4047,8.2588,-2.5141,35.0874,1.0394,1.8669,-1
-"ZnO2-2","ZnO2-2",ZnO2-2,aq,SSWS97.5,NA,14.Nov.97,cal,-93290,-132100,-40,-15,-26.4,-0.5559,-9.1347,9.3301,-2.4013,32.5837,-6.09,3.8216,-2
-"Am+3","Am+3",Am+3,aq,MS99,NA,11.Feb.98,cal,-142900,-147400,-48.9,NA,NA,-2.9531,-14.9848,11.6223,-2.1594,6.5235,-10.327,2.3161,3
-"AmOH+2","AmOH+2",AmOH+2,aq,MS99,NA,11.Feb.98,cal,-190845,-186550,-2.5,NA,NA,2.7959,-0.9559,6.128,-2.7394,-4.8573,-10.0418,1.0929,2
-"AmO+","AmO+",AmO+,aq,MS99,NA,27.Jun.98,cal,-180340,-171250,13.6,NA,NA,2.8674,-0.7813,6.0593,-2.7466,-35.6706,-18.5768,0.3444,1
-"HAmO2","HAmO2",HAmO2,aq,MS99,NA,27.Jun.98,cal,-221190,-206620,48.7,NA,NA,5.0241,4.4881,3.981,-2.9644,-73.2025,-30.534,-0.03,0
-"AmF+2","AmF+2",AmF+2,aq,MS99,NA,11.Feb.98,cal,-214880,-220920,-14.2,NA,NA,-2.8891,-14.828,11.5598,-2.1659,19.5254,-2.4822,1.2776,2
-"AmF2+","AmF2+",AmF2+,aq,MS99,NA,11.Feb.98,cal,-285490,-302130,-10,NA,NA,-2.6218,-14.1804,11.3162,-2.1927,16.1668,-1.8012,0.7003,1
-"AmF3","AmF3(AQ)",AmF3,aq,MS99,NA,14.Jan.99,cal,-355030,-386410,-19.6,NA,NA,-2.3562,-13.5317,11.0616,-2.2196,-9.286,-8.2838,-0.03,0
-"AmF4-","AmF4-",AmF4-,aq,MS99,NA,14.Jan.99,cal,-423020,-474140,-46,NA,NA,-0.9839,-10.1809,9.7446,-2.3581,-26.7871,-21.93,2.3239,-1
-"AmCl+2","AmCl+2",AmCl+2,aq,MS99,NA,27.Jun.98,cal,-175710,-184780,-22,NA,NA,-0.2357,-8.3539,9.0265,-2.4336,18.1703,-3.3178,1.3914,2
-"AmCl2+","AmCl2+",AmCl2+,aq,MS99,NA,14.Jan.99,cal,-207730,-224330,-5,NA,NA,2.8832,-0.7385,6.0333,-2.7484,9.7834,-3.7964,0.6305,1
-"AmCl3","AmCl3(AQ)",AmCl3,aq,MS99,NA,18.Jan.99,cal,-237720,-264600,2.8,NA,NA,6.4188,7.8944,2.6402,-3.1053,-19.2952,-11.7628,-0.03,0
-"AmCl4-","AmCl4-",AmCl4-,aq,MS99,NA,18.Jan.99,cal,-268230,-308380,0.5,NA,NA,11.1715,19.4992,-1.921,-3.585,-48.4478,-27.2169,1.6238,-1
-"AmNO3+2","AmNO3+2",AmNO3+2,aq,MS99,NA,27.Jun.98,cal,-171220,-204070,-32,NA,NA,1.3476,-4.4881,7.507,-2.5934,33.6975,1.6122,1.5372,2
[TRUNCATED]

To get the complete diff run:
    svnlook diff /svnroot/chnosz -r 548

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