[CHNOSZ-commits] r390 - in pkg/CHNOSZ: . R inst/extdata/OBIGT inst/extdata/thermo

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

Author: jedick
Date: 2019-02-09 06:52:58 +0100 (Sat, 09 Feb 2019)
New Revision: 390

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/R/makeup.R
   pkg/CHNOSZ/R/util.data.R
   pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv.xz
   pkg/CHNOSZ/inst/extdata/thermo/obigt_check.csv
Log:
update obigt_check.csv


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2019-02-09 05:15:07 UTC (rev 389)
+++ pkg/CHNOSZ/DESCRIPTION	2019-02-09 05:52:58 UTC (rev 390)
@@ -1,6 +1,6 @@
 Date: 2019-02-09
 Package: CHNOSZ
-Version: 1.1.3-98
+Version: 1.1.3-99
 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/makeup.R
===================================================================
--- pkg/CHNOSZ/R/makeup.R	2019-02-09 05:15:07 UTC (rev 389)
+++ pkg/CHNOSZ/R/makeup.R	2019-02-09 05:52:58 UTC (rev 390)
@@ -79,7 +79,7 @@
   if("CHNOSZ" %in% search()) {
     are.elements <- names(out) %in% thermo$element$element
     if(!all(are.elements)) warning(paste("element(s) not in thermo$element:", 
-      paste(rownames(out)[!are.elements], collapse=" ") ))
+      paste(names(out)[!are.elements], collapse=" ") ))
   }
   # done!
   return(out)

Modified: pkg/CHNOSZ/R/util.data.R
===================================================================
--- pkg/CHNOSZ/R/util.data.R	2019-02-09 05:15:07 UTC (rev 389)
+++ pkg/CHNOSZ/R/util.data.R	2019-02-09 05:52:58 UTC (rev 390)
@@ -263,20 +263,23 @@
     else if(what=="DEW") tdata <- read.csv(system.file("extdata/OBIGT/DEW_aq.csv", package="CHNOSZ"), as.is=TRUE)
     else if(what=="SLOP98") tdata <- read.csv(system.file("extdata/OBIGT/SLOP98.csv", package="CHNOSZ"), as.is=TRUE)
     else if(what=="SUPCRT92") tdata <- read.csv(system.file("extdata/OBIGT/SUPCRT92.csv", package="CHNOSZ"), as.is=TRUE)
+    else if(what=="OldAA") tdata <- read.csv(system.file("extdata/OBIGT/OldAA.csv", package="CHNOSZ"), as.is=TRUE)
     ntot <- nrow(tdata)
     # where to keep the results
     DCp <- DV <- DG <- rep(NA,ntot)
     # first get the aqueous species
     isaq <- tdata$state=="aq"
-    eos.aq <- obigt2eos(tdata[isaq,],"aq")
-    DCp.aq <- checkEOS(eos.aq,"aq","Cp",ret.diff=TRUE)
-    DV.aq <- checkEOS(eos.aq,"aq","V",ret.diff=TRUE)
-    cat(paste("check.obigt: GHS for",sum(isaq),"aq species in",what,"\n"))
-    DG.aq <- checkGHS(eos.aq,ret.diff=TRUE)
-    # store the results
-    DCp[isaq] <- DCp.aq
-    DV[isaq] <- DV.aq
-    DG[isaq] <- DG.aq
+    if(any(isaq)) {
+      eos.aq <- obigt2eos(tdata[isaq,],"aq")
+      DCp.aq <- checkEOS(eos.aq,"aq","Cp",ret.diff=TRUE)
+      DV.aq <- checkEOS(eos.aq,"aq","V",ret.diff=TRUE)
+      cat(paste("check.obigt: GHS for",sum(isaq),"aq species in",what,"\n"))
+      DG.aq <- checkGHS(eos.aq,ret.diff=TRUE)
+      # store the results
+      DCp[isaq] <- DCp.aq
+      DV[isaq] <- DV.aq
+      DG[isaq] <- DG.aq
+    }
     # then other species, if they are present
     if(sum(!isaq) > 0) {
       eos.cgl <- obigt2eos(tdata[!isaq,],"cgl")
@@ -296,6 +299,7 @@
   out <- rbind(out, checkfun("DEW"))
   out <- rbind(out, checkfun("SLOP98"))
   out <- rbind(out, checkfun("SUPCRT92"))
+  out <- rbind(out, checkfun("OldAA"))
   # set differences within a tolerance to NA
   out$DCp[abs(out$DCp) < 1] <- NA
   out$DV[abs(out$DV) < 1] <- NA

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv.xz
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv.xz	2019-02-09 05:15:07 UTC (rev 389)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv.xz	2019-02-09 05:52:58 UTC (rev 390)
@@ -1,4 +1,4 @@
-ý7zXZ  æÖ´F !
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¨Ý5i‡*U9œ—X‘×0wã±tGƒØꪥáýA¢æ‰Yo|Û¥XQ$š{ÃÏ16¦\O¯]x¡˜t%	­È~žA2Ké¹¾2õ
+ý7zXZ  æÖ´F !
   t/å£à¯Ä4] 7Iýúb‹¿ñ9²¶Ë¦¨•TB;qý"½qù¦cL;ù"ß“<²ëbï¨gò;ø¥Kä‡¥Šfœ‘1Æw?oz†ÆCþ­aì]IØŽ
¨Ý5i‡*U9œ—X‘×0wã±tGƒØꪥáýA¢æ‰Yo|Û¥XQ$š{ÃÏ16¦\O¯]x¡˜t%	­È~žA2Ké¹¾2õ
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 æ2/	ѺWaÓás¼-×ú‚¢Îp÷lVsýáêÕH˜¬ßuÔ˜ÑÍ ´%²XFöîk#ÅéêÁ£‹èÿ»+ÒÇ(ë¬m5’St5”FaÉa˜jNч8®à€>zÄÑ°3MwS%Ò°ÛÚøî+Ú3x¨Ù`cw`¤; $ˆ(‘ú¼ý˜‘P„>’ºµ•>ò1b¿ºòQAÊáîÈç?>6o©=Ñ-¥((äŠpNÚÊÄiéä¹ÒVOL·A®˜ï9	c»E3ñÂXPœ¸¾¼kjsÌóíÔ¢Y!&oÀªw(Ò•3³+ƒ"îՁÖÈ–ò;	±£R6eW뒍Î![˼îör¿O>O»<¹‡ÕÆË&œÔºYÙ²r|¸¡à‘kzí:$’6"&x´½{D71Ÿt\Z’²8dwï>*ˆh\t½”€tyï‚)BÿîêÂn<ç9lÓN!3ŒÏÙz	'  ú}Üí±nVº,0uVeåÈÜ›¼¤
 jò–˜×Þ|Bƒ´d^7&KK¾-
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Modified: pkg/CHNOSZ/inst/extdata/thermo/obigt_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/thermo/obigt_check.csv	2019-02-09 05:15:07 UTC (rev 389)
+++ pkg/CHNOSZ/inst/extdata/thermo/obigt_check.csv	2019-02-09 05:52:58 UTC (rev 390)
@@ -2,241 +2,216 @@
 "OBIGT",14,"CO3-2","aq",,-1.04,
 "OBIGT",20,"HPO4-2","aq",,-1.02,
 "OBIGT",49,"BO2-","aq",,-19.31,
-"OBIGT",62,"Cu+2","aq",3.62,,
-"OBIGT",66,"NH3","aq",2.75,,
-"OBIGT",75,"SO2","aq",11.1,,
-"OBIGT",93,"LaSO4+","aq",-6.02,,
-"OBIGT",136,"NdF2+","aq",16.64,6.19,
-"OBIGT",182,"EuF+","aq",4.11,-19.19,
-"OBIGT",183,"EuF2","aq",9.75,-40.4,
-"OBIGT",184,"EuF3-","aq",17.18,-64.45,
-"OBIGT",185,"EuF4-2","aq",26.07,-91.02,
-"OBIGT",186,"EuCl+","aq",-4.11,19.2,
-"OBIGT",187,"EuCl2","aq",-9.84,40.4,
-"OBIGT",188,"EuCl3-","aq",-17.19,64.47,
-"OBIGT",189,"EuCl4-2","aq",-26.15,91.04,
-"OBIGT",343,"UO4-2","aq",,-1.11,
-"OBIGT",380,"Ag(CO3)2-3","aq",,-1.56,
-"OBIGT",398,"AgCl4-3","aq",,-1.31,
-"OBIGT",451,"CuCl4-2","aq",,-1.07,
-"OBIGT",453,"ReO4-","aq",-1.26,,
-"OBIGT",462,"PO4-3","aq",,-1.72,
-"OBIGT",464,"Al+3","aq",1.74,,
-"OBIGT",472,"UO2+2","aq",-1.1,,
-"OBIGT",473,"Th+4","aq",,-1.14,
-"OBIGT",492,"P2O7-4","aq",,-2.11,
-"OBIGT",493,"HP2O7-3","aq",,-1.42,
-"OBIGT",502,"AsO4-3","aq",,-1.65,
-"OBIGT",513,"SO3-2","aq",,-1.02,
-"OBIGT",547,"VO4-3","aq",,-1.63,
-"OBIGT",559,"Zr+4","aq",,-1.18,
-"OBIGT",566,"Hf+4","aq",,-1.18,
-"OBIGT",571,"U+4","aq",,-1.13,
-"OBIGT",587,"Ce+4","aq",,-1.13,
-"OBIGT",588,"Pr+4","aq",,-1.12,
-"OBIGT",589,"Nd+4","aq",,-1.12,
-"OBIGT",590,"Pm+4","aq",,-1.13,
-"OBIGT",591,"Sm+4","aq",,-1.14,
-"OBIGT",592,"Eu+4","aq",,-1.14,
-"OBIGT",593,"Gd+4","aq",,-1.16,
-"OBIGT",594,"Tb+4","aq",,-1.15,
-"OBIGT",595,"Dy+4","aq",,-1.15,
-"OBIGT",596,"Ho+4","aq",,-1.15,
-"OBIGT",597,"Er+4","aq",,-1.15,
-"OBIGT",598,"Tm+4","aq",,-1.16,
-"OBIGT",599,"Yb+4","aq",,-1.16,
-"OBIGT",600,"Lu+4","aq",,-1.17,
-"OBIGT",609,"BeO2-2","aq",,-1.17,
-"OBIGT",655,"MnO2-2","aq",,-1.05,
-"OBIGT",666,"CoO2-2","aq",,-1.14,
-"OBIGT",671,"NiO2-2","aq",,-1.16,
-"OBIGT",675,"CuO2-2","aq",,-1.09,
-"OBIGT",679,"ZnO2-2","aq",,-1.17,
-"OBIGT",694,"CdO2-2","aq",,-1.08,
-"OBIGT",712,"RuCl4-2","aq",,-1.09,
-"OBIGT",715,"Ru(SO4)3-4","aq",,-1.8,
-"OBIGT",722,"RuCl5-2","aq",,-1.49,
-"OBIGT",723,"RuCl6-3","aq",,-2.39,
-"OBIGT",726,"Ru(SO4)3-3","aq",,-1.3,
-"OBIGT",732,"RhCl4-2","aq",,-1.14,
-"OBIGT",735,"Rh(SO4)3-4","aq",,-1.82,
-"OBIGT",739,"RhCl2+","aq",,4.67,
-"OBIGT",744,"Rh(SO4)3-3","aq",,-1.33,
-"OBIGT",750,"PdCl4-2","aq",,-1.05,
-"OBIGT",753,"Pd(SO4)3-4","aq",,-1.8,
-"OBIGT",756,"PtCl+","aq",-3.52,1.25,
-"OBIGT",757,"PtCl2","aq",-7.11,2.29,
-"OBIGT",758,"PtCl3-","aq",-10.48,1.78,
-"OBIGT",759,"PtCl4-2","aq",-13.86,,
-"OBIGT",762,"Pt(SO4)3-4","aq",,-1.79,
-"OBIGT",765,"CF4","aq",5.9,,
-"OBIGT",772,"AsH3","aq",-2.67,,
-"OBIGT",859,"methane","aq",-2.61,,
-"OBIGT",864,"hexane","aq",1.43,3.21,
-"OBIGT",867,"ethylene","aq",6.12,-3.82,
-"OBIGT",891,"propanol","aq",-1.89,,
-"OBIGT",1033,"urea","aq",-23.26,23.32,
-"OBIGT",1046,"propanoic acid","aq",1.42,,
-"OBIGT",1069,"formate","aq",1.96,,
-"OBIGT",1071,"propanoate","aq",1.68,,
-"OBIGT",1078,"n-decanoate","aq",-1.93,,
-"OBIGT",1094,"oxalate","aq",-3.19,,
-"OBIGT",1121,"alanate","aq",-24.28,,
-"OBIGT",1415,"Li(Mal)-","aq",,-3.22,
-"OBIGT",1419,"Al(Mal)+","aq",,-2.19,
-"OBIGT",1420,"Pb(Mal)","aq",,1.16,
-"OBIGT",1424,"Pb(Succ)","aq",,1.49,
-"OBIGT",1425,"Na(Oxal)-","aq",,-3.14,
-"OBIGT",1426,"K(Oxal)-","aq",,-2.75,
-"OBIGT",1427,"Fe(Oxal)+","aq",,-2.19,
-"OBIGT",1429,"Na(Mal)-","aq",,-3.11,
-"OBIGT",1430,"K(Mal)-","aq",,-2.63,
-"OBIGT",1432,"La(Mal)+","aq",,-1.92,
-"OBIGT",1433,"Gd(Mal)+","aq",,-1.73,
-"OBIGT",1434,"Lu(Mal)+","aq",,-2.25,
-"OBIGT",1435,"Yb(Mal)+","aq",,-2.05,
-"OBIGT",1436,"Th(Mal)+2","aq",-1.29,-4.79,
-"OBIGT",1438,"Ce(Mal)+","aq",,-1.75,
-"OBIGT",1439,"Nd(Mal)+","aq",4.52,,
-"OBIGT",1440,"Sm(Mal)+","aq",,-1.77,
-"OBIGT",1441,"Pr(Mal)+","aq",,-1.75,
-"OBIGT",1442,"Eu(Mal)+","aq",,-1.87,
-"OBIGT",1443,"Tb(Mal)+","aq",,-1.92,
-"OBIGT",1444,"Dy(Mal)+","aq",,-1.89,
-"OBIGT",1445,"Tm(Mal)+","aq",,-2.08,
-"OBIGT",1446,"Ho(Mal)+","aq",,-2.08,
-"OBIGT",1447,"Er(Mal)+","aq",,-2.11,
-"OBIGT",1448,"Sc(Mal)+","aq",,-1.97,
-"OBIGT",1449,"Fe(Mal)+","aq",,-1.97,
-"OBIGT",1450,"Na(Succ)-","aq",,-2.82,
-"OBIGT",1451,"K(Succ)-","aq",,-2.39,
-"OBIGT",1457,"Th(Succ)+2","aq",-1.21,-4.47,
-"OBIGT",1462,"NH4(Oxal)-","aq",,-2.62,
-"OBIGT",1467,"Al(Oxal)+","aq",,-2.62,
-"OBIGT",1468,"Yb(Oxal)+","aq",,-2.02,
-"OBIGT",1469,"Ce(Oxal)+","aq",,-1.8,
-"OBIGT",1470,"Nd(Oxal)+","aq",,-1.8,
-"OBIGT",1471,"Eu(Oxal)+","aq",,-1.89,
-"OBIGT",1472,"Gd(Oxal)+","aq",,-1.8,
-"OBIGT",1473,"Ru(Oxal)+","aq",,-2.41,
-"OBIGT",1474,"Pa(Oxal)+2","aq",-1.25,-4.63,
-"OBIGT",1475,"Th(Oxal)+2","aq",-1.27,-4.69,
-"OBIGT",1476,"U(Oxal)+2","aq",-1.25,-4.63,
-"OBIGT",1477,"Np(Oxal)+2","aq",-1.27,-4.69,
-"OBIGT",1480,"Am(Oxal)+","aq",,-1.8,
-"OBIGT",1481,"Cm(Oxal)+","aq",,-1.8,
-"OBIGT",1482,"Y(Oxal)+","aq",,-2.11,
-"OBIGT",1487,"La(Oxal)+","aq",,-1.87,
-"OBIGT",1488,"Tb(Oxal)+","aq",,-1.92,
-"OBIGT",1489,"Er(Oxal)+","aq",,-2.05,
-"OBIGT",1490,"Lu(Oxal)+","aq",,-2.19,
-"OBIGT",1491,"Cr(Oxal)+","aq",,-2.58,
-"OBIGT",1492,"Ga(Oxal)+","aq",,-2.66,
-"OBIGT",1493,"Sc(Oxal)+","aq",,-2.13,
-"OBIGT",1494,"In(Oxal)+","aq",,-2.19,
-"OBIGT",1495,"Pu(Oxal)+2","aq",-1.2,-4.44,
-"OBIGT",1496,"NpO2(Oxal)","aq",,-1.94,
-"OBIGT",1497,"Sm(Oxal)+","aq",,-1.84,
-"OBIGT",1498,"Cs(Mal)-","aq",,-2.39,
-"OBIGT",1499,"NH4(Mal)-","aq",,-2.54,
-"OBIGT",1504,"In(Mal)+","aq",,-2.11,
-"OBIGT",1505,"Y(Mal)+","aq",,-2.02,
-"OBIGT",1513,"La(Succ)+","aq",,-1.52,
-"OBIGT",1514,"NH4(Succ)-","aq",,-2.26,
-"OBIGT",1516,"Fe(Succ)+","aq",,-1.92,
-"OBIGT",1517,"Sc(Succ)+","aq",,-1.77,
-"OBIGT",1520,"NpO2(Succ)","aq",,-3.16,
-"OBIGT",1521,"Sm(Succ)+","aq",,-1.48,
-"OBIGT",1522,"Er(Succ)+","aq",,-1.68,
-"OBIGT",1523,"U(Succ)+2","aq",-1.15,-4.27,
-"OBIGT",1527,"La(Glut)+","aq",,-1.23,
-"OBIGT",1528,"Y(Glut)+","aq",,-1.46,
-"OBIGT",1529,"Sc(Glut)+","aq",,-1.5,
-"OBIGT",1530,"Th(Glut)+2","aq",-1.09,-4.05,
-"OBIGT",1533,"Fe(Glut)+","aq",,-1.05,
-"OBIGT",1534,"Sm(Glut)+","aq",,-1.2,
-"OBIGT",1537,"Er(Glut)+","aq",,-1.4,
-"OBIGT",1539,"Ba(Adip)","aq",,1.19,
-"OBIGT",1546,"Pb(Adip)","aq",,1.25,
-"OBIGT",1547,"Sc(Adip)+","aq",,-1.22,
-"OBIGT",1549,"Th(Adip)+2","aq",-1.02,-3.76,
-"OBIGT",1550,"U(Adip)+2","aq",-1,-3.71,
-"OBIGT",1552,"Li(Oxal)-","aq",,-3.3,
-"OBIGT",1556,"Li(Succ)-","aq",,-2.94,
-"OBIGT",1558,"Na(Glut)-","aq",,-2.34,
-"OBIGT",1559,"K(Glut)-","aq",,-2.05,
-"OBIGT",1560,"Li(Glut)-","aq",,-2.66,
-"OBIGT",1565,"Na(Adip)-","aq",,-2.05,
-"OBIGT",1566,"K(Adip)-","aq",,-1.76,
-"OBIGT",1567,"Li(Adip)-","aq",,-2.38,
-"OBIGT",1573,"cyclohexane","aq",9.35,6.64,
-"OBIGT",1574,"argon","aq",-1.24,-8.59,
-"OBIGT",1575,"benzene","aq",,-1.14,
-"OBIGT",1576,"CO2","aq",-4.94,,
-"OBIGT",1577,"xenon","aq",2.8,,
-"OBIGT",1587,"n-butanethiol","aq",2.19,,
-"OBIGT",1609,"methyldiethanolamine","aq",1.61,,
-"OBIGT",1619,"cysteinate","aq",-1,,
-"OBIGT",1646,"glucose","aq",1.11,,
-"OBIGT",1676,"guanine","aq",-4.26,,
-"OBIGT",1720,"dHUMP-","aq",-3.13,,
-"OBIGT",1817,"MgADP-","aq",-1.01,,
-"OBIGT",1828,"HNicMP(ox)","aq",,9.4,
-"OBIGT",1836,"ribose-5-phosphate","aq",,7.48,
-"OBIGT",1838,"ribose-5-phosphate-2","aq",1.53,,
-"OBIGT",1839,"H4NADP(red)","aq",1.73,,
-"OBIGT",1840,"H3NADP(red)-","aq",2.41,,
-"OBIGT",1841,"H2NADP(red)-2","aq",1.28,,
-"OBIGT",1842,"HNADP(red)-3","aq",2.09,,
-"OBIGT",1843,"NADP(red)-4","aq",1.09,,
-"OBIGT",1845,"H3NADP(ox)","aq",1.05,,
-"OBIGT",1893,"Gly-Ala-Gly","aq",,-126.09,
-"OBIGT",1894,"Gly-Arg+-Gly","aq",,-182.01,
-"OBIGT",1895,"Gly-Asn-Gly","aq",,-145.77,
-"OBIGT",1896,"Gly-Asp-Gly","aq",,-139.16,
-"OBIGT",1897,"Gly-Cys-Gly","aq",,-139.2,
-"OBIGT",1898,"Gly-Gln-Gly","aq",,-158.09,
-"OBIGT",1899,"Gly-Glu-Gly","aq",,-155.4,
-"OBIGT",1900,"Gly-Gly-Gly","aq",,-107.83,
-"OBIGT",1901,"Gly-His-Gly","aq",,-167.84,
-"OBIGT",1902,"Gly-Ile-Gly","aq",,-172.24,
-"OBIGT",1903,"Gly-Leu-Gly","aq",,-171.74,
-"OBIGT",1904,"Gly-Lys+-Gly","aq",,-175.45,
-"OBIGT",1905,"Gly-Met-Gly","aq",,-172.45,
-"OBIGT",1906,"Gly-Phe-Gly","aq",,-188.52,
-"OBIGT",1907,"Gly-Pro-Gly","aq",,-140.68,
-"OBIGT",1908,"Gly-Ser-Gly","aq",,-125.79,
-"OBIGT",1909,"Gly-Thr-Gly","aq",,-141.19,
-"OBIGT",1910,"Gly-Tyr-Gly","aq",,-190.24,
-"OBIGT",1911,"Gly-Val-Gly","aq",,-155.72,
-"OBIGT",1912,"[GXGBB]","aq",,-98.93,
-"OBIGT",1944,"antigorite","cr",,,812
-"OBIGT",1978,"clinochlore,7a","cr",,,666
-"OBIGT",1997,"daphnite,14a","cr",,,-836
-"OBIGT",2022,"ferrosilite","cr",,,694
-"OBIGT",2023,"ferrosilite","cr2",,,694
-"OBIGT",2038,"greenalite","cr",,,142507
-"OBIGT",2053,"hydromagnesite","cr",,,-2569
-"OBIGT",2204,"jarosite","cr",,,20697
-"OBIGT",2205,"natrojarosite","cr",,,17554
-"OBIGT",2227,"n-octadecane","cr",-2.63,,
-"OBIGT",2228,"n-nonadecane","cr",-13.32,,
-"OBIGT",2229,"n-eicosane","cr",-2.79,,
-"OBIGT",2230,"n-heneicosane","cr",-8.61,,
-"OBIGT",2231,"n-docosane","cr",-2.63,,
-"OBIGT",2232,"n-tricosane","cr",-5.22,,
-"OBIGT",2233,"n-tetracosane","cr",-2.02,,
-"OBIGT",2234,"n-pentacosane","cr",-2.93,,
-"OBIGT",2235,"n-hexacosane","cr",-1.29,,
-"OBIGT",2236,"n-heptacosane","cr",-1.23,,
-"OBIGT",2288,"carbazole","cr",-43.39,,
-"OBIGT",2329,"triphenylene","cr",,,541
-"OBIGT",2642,"deoxyadenosine","cr",,,-2977
-"OBIGT",2829,"n-nonacontane","liq",,,635
-"OBIGT",2836,"2-methyloctane","liq",10,,
-"OBIGT",3249,"5,6-dithiadecane","liq",2,,
-"OBIGT",3324,"ethylene","gas",-4.59,,
-"OBIGT",3334,"3,5-dimethylphenol","gas",,,628
+"OBIGT",61,"Cu+2","aq",3.62,,
+"OBIGT",65,"NH3","aq",2.75,,
+"OBIGT",73,"SO2","aq",11.1,,
+"OBIGT",91,"LaSO4+","aq",-6.02,,
+"OBIGT",134,"NdF2+","aq",16.64,6.19,
+"OBIGT",180,"EuF+","aq",4.11,-19.19,
+"OBIGT",181,"EuF2","aq",9.75,-40.4,
+"OBIGT",182,"EuF3-","aq",17.18,-64.45,
+"OBIGT",183,"EuF4-2","aq",26.07,-91.02,
+"OBIGT",184,"EuCl+","aq",-4.11,19.2,
+"OBIGT",185,"EuCl2","aq",-9.84,40.4,
+"OBIGT",186,"EuCl3-","aq",-17.19,64.47,
+"OBIGT",187,"EuCl4-2","aq",-26.15,91.04,
+"OBIGT",341,"UO4-2","aq",,-1.11,
+"OBIGT",378,"Ag(CO3)2-3","aq",,-1.56,
+"OBIGT",396,"AgCl4-3","aq",,-1.31,
+"OBIGT",444,"CuCl4-2","aq",,-1.07,
+"OBIGT",446,"ReO4-","aq",-1.26,,
+"OBIGT",455,"PO4-3","aq",,-1.72,
+"OBIGT",463,"UO2+2","aq",-1.1,,
+"OBIGT",464,"Th+4","aq",,-1.14,
+"OBIGT",483,"P2O7-4","aq",,-2.11,
+"OBIGT",484,"HP2O7-3","aq",,-1.42,
+"OBIGT",498,"SO3-2","aq",,-1.02,
+"OBIGT",532,"VO4-3","aq",,-1.63,
+"OBIGT",544,"Zr+4","aq",,-1.18,
+"OBIGT",551,"Hf+4","aq",,-1.18,
+"OBIGT",554,"U+4","aq",,-1.13,
+"OBIGT",570,"Ce+4","aq",,-1.13,
+"OBIGT",571,"Pr+4","aq",,-1.12,
+"OBIGT",572,"Nd+4","aq",,-1.12,
+"OBIGT",573,"Pm+4","aq",,-1.13,
+"OBIGT",574,"Sm+4","aq",,-1.14,
+"OBIGT",575,"Eu+4","aq",,-1.14,
+"OBIGT",576,"Gd+4","aq",,-1.16,
+"OBIGT",577,"Tb+4","aq",,-1.15,
+"OBIGT",578,"Dy+4","aq",,-1.15,
+"OBIGT",579,"Ho+4","aq",,-1.15,
+"OBIGT",580,"Er+4","aq",,-1.15,
+"OBIGT",581,"Tm+4","aq",,-1.16,
+"OBIGT",582,"Yb+4","aq",,-1.16,
+"OBIGT",583,"Lu+4","aq",,-1.17,
+"OBIGT",592,"BeO2-2","aq",,-1.17,
+"OBIGT",635,"MnO2-2","aq",,-1.05,
+"OBIGT",646,"CoO2-2","aq",,-1.14,
+"OBIGT",651,"NiO2-2","aq",,-1.16,
+"OBIGT",655,"CuO2-2","aq",,-1.09,
+"OBIGT",659,"ZnO2-2","aq",,-1.17,
+"OBIGT",674,"CdO2-2","aq",,-1.08,
+"OBIGT",692,"RuCl4-2","aq",,-1.09,
+"OBIGT",695,"Ru(SO4)3-4","aq",,-1.8,
+"OBIGT",702,"RuCl5-2","aq",,-1.49,
+"OBIGT",703,"RuCl6-3","aq",,-2.39,
+"OBIGT",706,"Ru(SO4)3-3","aq",,-1.3,
+"OBIGT",712,"RhCl4-2","aq",,-1.14,
+"OBIGT",715,"Rh(SO4)3-4","aq",,-1.82,
+"OBIGT",719,"RhCl2+","aq",,4.67,
+"OBIGT",724,"Rh(SO4)3-3","aq",,-1.33,
+"OBIGT",730,"PdCl4-2","aq",,-1.05,
+"OBIGT",733,"Pd(SO4)3-4","aq",,-1.8,
+"OBIGT",736,"PtCl+","aq",-3.52,1.25,
+"OBIGT",737,"PtCl2","aq",-7.11,2.29,
+"OBIGT",738,"PtCl3-","aq",-10.48,1.78,
+"OBIGT",739,"PtCl4-2","aq",-13.86,,
+"OBIGT",742,"Pt(SO4)3-4","aq",,-1.79,
+"OBIGT",745,"CF4","aq",5.9,,
+"OBIGT",752,"AsH3","aq",-2.67,,
+"OBIGT",841,"MgAsO4-","aq",1.3,,
+"OBIGT",844,"MnAsO4-","aq",-1.45,,
+"OBIGT",926,"methane","aq",-2.61,,
+"OBIGT",931,"hexane","aq",1.43,3.21,
+"OBIGT",934,"ethylene","aq",6.12,-3.82,
+"OBIGT",958,"propanol","aq",-1.89,,
+"OBIGT",1091,"urea","aq",-23.26,23.32,
+"OBIGT",1104,"propanoic acid","aq",1.42,,
+"OBIGT",1127,"formate","aq",1.96,,
+"OBIGT",1129,"propanoate","aq",1.68,,
+"OBIGT",1136,"n-decanoate","aq",-1.93,,
+"OBIGT",1152,"oxalate-2","aq",-3.19,,
+"OBIGT",1419,"Li(Mal)-","aq",,-3.22,
+"OBIGT",1423,"Pb(Mal)","aq",,1.16,
+"OBIGT",1427,"Pb(Succ)","aq",,1.49,
+"OBIGT",1428,"Na(Oxal)-","aq",,-3.14,
+"OBIGT",1429,"K(Oxal)-","aq",,-2.75,
+"OBIGT",1430,"Fe(Oxal)+","aq",,-2.19,
+"OBIGT",1432,"Na(Mal)-","aq",,-3.11,
+"OBIGT",1433,"K(Mal)-","aq",,-2.63,
+"OBIGT",1435,"La(Mal)+","aq",,-1.92,
+"OBIGT",1436,"Gd(Mal)+","aq",,-1.73,
+"OBIGT",1437,"Lu(Mal)+","aq",,-2.25,
+"OBIGT",1438,"Yb(Mal)+","aq",,-2.05,
+"OBIGT",1439,"Th(Mal)+2","aq",-1.29,-4.79,
+"OBIGT",1441,"Ce(Mal)+","aq",,-1.75,
+"OBIGT",1442,"Nd(Mal)+","aq",4.52,,
+"OBIGT",1443,"Sm(Mal)+","aq",,-1.77,
+"OBIGT",1444,"Pr(Mal)+","aq",,-1.75,
+"OBIGT",1445,"Eu(Mal)+","aq",,-1.87,
+"OBIGT",1446,"Tb(Mal)+","aq",,-1.92,
+"OBIGT",1447,"Dy(Mal)+","aq",,-1.89,
+"OBIGT",1448,"Tm(Mal)+","aq",,-2.08,
+"OBIGT",1449,"Ho(Mal)+","aq",,-2.08,
+"OBIGT",1450,"Er(Mal)+","aq",,-2.11,
+"OBIGT",1451,"Sc(Mal)+","aq",,-1.97,
+"OBIGT",1452,"Fe(Mal)+","aq",,-1.97,
+"OBIGT",1453,"Na(Succ)-","aq",,-2.82,
+"OBIGT",1454,"K(Succ)-","aq",,-2.39,
+"OBIGT",1460,"Th(Succ)+2","aq",-1.21,-4.47,
+"OBIGT",1465,"NH4(Oxal)-","aq",,-2.62,
+"OBIGT",1470,"Yb(Oxal)+","aq",,-2.02,
+"OBIGT",1471,"Ce(Oxal)+","aq",,-1.8,
+"OBIGT",1472,"Nd(Oxal)+","aq",,-1.8,
+"OBIGT",1473,"Eu(Oxal)+","aq",,-1.89,
+"OBIGT",1474,"Gd(Oxal)+","aq",,-1.8,
+"OBIGT",1475,"Ru(Oxal)+","aq",,-2.41,
+"OBIGT",1476,"Pa(Oxal)+2","aq",-1.25,-4.63,
+"OBIGT",1477,"Th(Oxal)+2","aq",-1.27,-4.69,
+"OBIGT",1478,"U(Oxal)+2","aq",-1.25,-4.63,
+"OBIGT",1479,"Np(Oxal)+2","aq",-1.27,-4.69,
+"OBIGT",1482,"Am(Oxal)+","aq",,-1.8,
+"OBIGT",1483,"Cm(Oxal)+","aq",,-1.8,
+"OBIGT",1484,"Y(Oxal)+","aq",,-2.11,
+"OBIGT",1489,"La(Oxal)+","aq",,-1.87,
+"OBIGT",1490,"Tb(Oxal)+","aq",,-1.92,
+"OBIGT",1491,"Er(Oxal)+","aq",,-2.05,
+"OBIGT",1492,"Lu(Oxal)+","aq",,-2.19,
+"OBIGT",1493,"Cr(Oxal)+","aq",,-2.58,
+"OBIGT",1494,"Ga(Oxal)+","aq",,-2.66,
+"OBIGT",1495,"Sc(Oxal)+","aq",,-2.13,
+"OBIGT",1496,"In(Oxal)+","aq",,-2.19,
+"OBIGT",1497,"Pu(Oxal)+2","aq",-1.2,-4.44,
+"OBIGT",1498,"NpO2(Oxal)","aq",,-1.94,
+"OBIGT",1499,"Sm(Oxal)+","aq",,-1.84,
+"OBIGT",1500,"Cs(Mal)-","aq",,-2.39,
+"OBIGT",1501,"NH4(Mal)-","aq",,-2.54,
+"OBIGT",1506,"In(Mal)+","aq",,-2.11,
+"OBIGT",1507,"Y(Mal)+","aq",,-2.02,
+"OBIGT",1515,"La(Succ)+","aq",,-1.52,
+"OBIGT",1516,"NH4(Succ)-","aq",,-2.26,
+"OBIGT",1518,"Fe(Succ)+","aq",,-1.92,
+"OBIGT",1519,"Sc(Succ)+","aq",,-1.77,
+"OBIGT",1522,"NpO2(Succ)","aq",,-3.16,
+"OBIGT",1523,"Sm(Succ)+","aq",,-1.48,
+"OBIGT",1524,"Er(Succ)+","aq",,-1.68,
+"OBIGT",1525,"U(Succ)+2","aq",-1.15,-4.27,
+"OBIGT",1529,"La(Glut)+","aq",,-1.23,
+"OBIGT",1530,"Y(Glut)+","aq",,-1.46,
+"OBIGT",1531,"Sc(Glut)+","aq",,-1.5,
+"OBIGT",1532,"Th(Glut)+2","aq",-1.09,-4.05,
+"OBIGT",1535,"Fe(Glut)+","aq",,-1.05,
+"OBIGT",1536,"Sm(Glut)+","aq",,-1.2,
+"OBIGT",1539,"Er(Glut)+","aq",,-1.4,
+"OBIGT",1541,"Ba(Adip)","aq",,1.19,
+"OBIGT",1548,"Pb(Adip)","aq",,1.25,
+"OBIGT",1549,"Sc(Adip)+","aq",,-1.22,
+"OBIGT",1551,"Th(Adip)+2","aq",-1.02,-3.76,
+"OBIGT",1552,"U(Adip)+2","aq",-1,-3.71,
+"OBIGT",1554,"Li(Oxal)-","aq",,-3.3,
+"OBIGT",1558,"Li(Succ)-","aq",,-2.94,
+"OBIGT",1560,"Na(Glut)-","aq",,-2.34,
+"OBIGT",1561,"K(Glut)-","aq",,-2.05,
+"OBIGT",1562,"Li(Glut)-","aq",,-2.66,
+"OBIGT",1567,"Na(Adip)-","aq",,-2.05,
+"OBIGT",1568,"K(Adip)-","aq",,-1.76,
+"OBIGT",1569,"Li(Adip)-","aq",,-2.38,
+"OBIGT",1575,"cyclohexane","aq",9.35,6.64,
+"OBIGT",1576,"argon","aq",-1.24,-8.59,
+"OBIGT",1577,"benzene","aq",,-1.14,
+"OBIGT",1578,"CO2","aq",-4.94,,
+"OBIGT",1579,"xenon","aq",2.8,,
+"OBIGT",1589,"n-butanethiol","aq",2.19,,
+"OBIGT",1611,"methyldiethanolamine","aq",1.61,,
+"OBIGT",1621,"cysteinate","aq",-1,,
+"OBIGT",1647,"glucose","aq",1.11,,
+"OBIGT",1675,"guanine","aq",-4.26,,
+"OBIGT",1719,"dHUMP-","aq",-3.13,,
+"OBIGT",1816,"MgADP-","aq",-1.01,,
+"OBIGT",1827,"HNicMP(ox)","aq",,9.4,
+"OBIGT",1835,"ribose-5-phosphate","aq",,7.48,
+"OBIGT",1837,"ribose-5-phosphate-2","aq",1.53,,
+"OBIGT",1838,"H4NADP(red)","aq",1.73,,
+"OBIGT",1839,"H3NADP(red)-","aq",2.41,,
+"OBIGT",1840,"H2NADP(red)-2","aq",1.28,,
+"OBIGT",1841,"HNADP(red)-3","aq",2.09,,
+"OBIGT",1842,"NADP(red)-4","aq",1.09,,
+"OBIGT",1844,"H3NADP(ox)","aq",1.05,,
+"OBIGT",1915,"diglycine+","aq",-177.69,,
+"OBIGT",1916,"diglycine-","aq",-49.22,,
+"OBIGT",1917,"triglycine+","aq",,1.75,
+"OBIGT",1918,"triglycine-","aq",,1.78,
+"OBIGT",2048,"jarosite","cr",,,20697
+"OBIGT",2049,"natrojarosite","cr",,,17554
+"OBIGT",2068,"dawsonite","cr",,,4653
+"OBIGT",2089,"n-octadecane","cr",-2.63,,
+"OBIGT",2090,"n-nonadecane","cr",-13.32,,
+"OBIGT",2091,"n-eicosane","cr",-2.79,,
+"OBIGT",2092,"n-heneicosane","cr",-8.61,,
+"OBIGT",2093,"n-docosane","cr",-2.63,,
+"OBIGT",2094,"n-tricosane","cr",-5.22,,
+"OBIGT",2095,"n-tetracosane","cr",-2.02,,
+"OBIGT",2096,"n-pentacosane","cr",-2.93,,
+"OBIGT",2097,"n-hexacosane","cr",-1.29,,
+"OBIGT",2098,"n-heptacosane","cr",-1.23,,
+"OBIGT",2150,"carbazole","cr",-43.39,,
+"OBIGT",2191,"triphenylene","cr",,,541
+"OBIGT",2504,"deoxyadenosine","cr",,,-2977
+"OBIGT",2691,"n-nonacontane","liq",,,635
+"OBIGT",2698,"2-methyloctane","liq",10,,
+"OBIGT",3111,"5,6-dithiadecane","liq",2,,
+"OBIGT",3186,"ethylene","gas",-4.59,,
+"OBIGT",3196,"3,5-dimethylphenol","gas",,,628
 "DEW",15,"BO(OH)","aq",,,-1111
 "DEW",19,"CaCl+","aq",,,-593
 "DEW",20,"CaCl2","aq",,,-7937
@@ -271,6 +246,20 @@
 "DEW",177,"SO3-2","aq",,-1.02,
 "DEW",186,"U+4","aq",,-1.13,
 "DEW",199,"ZnCl3-","aq",,,2264
-"SUPCRTBL",16,"dawsonite","cr",,,4653
-"SUPCRTBL",76,"MgAsO4-","aq",1.3,,
-"SUPCRTBL",79,"MnAsO4-","aq",-1.45,,
+"SLOP98",4,"AuCl4-3","aq",,,117800
+"SLOP98",11,"AsO4-3","aq",,-1.65,
+"SLOP98",20,"Al+3","aq",1.74,,
+"SLOP98",27,"Al(Mal)+","aq",,-2.19,
+"SLOP98",28,"Al(Oxal)+","aq",,-2.62,
+"SUPCRT92",26,"antigorite","cr",,,812
+"SUPCRT92",43,"clinochlore,7a","cr",,,666
+"SUPCRT92",59,"daphnite,14a","cr",,,-836
+"SUPCRT92",84,"ferrosilite","cr",,,694
+"SUPCRT92",85,"ferrosilite","cr2",,,694
+"SUPCRT92",96,"greenalite","cr",,,142507
+"SUPCRT92",110,"hydromagnesite","cr",,,-2569
+"OldAA",11,"alanate","aq",-24.28,,
+"OldAA",24,"Fe(Gly)2","aq",,,537
+"OldAA",50,"Fe(Ala)2","aq",,,553
+"OldAA",53,"Cu(Ala)+","aq",,,1490
+"OldAA",54,"Cu(Ala)2","aq",,,1502