[CHNOSZ-commits] r281 - in pkg/CHNOSZ: . R data inst inst/extdata/Berman inst/extdata/OBIGT inst/extdata/thermo man tests/testthat vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Wed Nov 8 16:43:12 CET 2017
Author: jedick
Date: 2017-11-08 16:43:12 +0100 (Wed, 08 Nov 2017)
New Revision: 281
Added:
pkg/CHNOSZ/inst/extdata/Berman/DS10.csv
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/R/berman.R
pkg/CHNOSZ/R/util.data.R
pkg/CHNOSZ/data/refs.csv
pkg/CHNOSZ/inst/NEWS
pkg/CHNOSZ/inst/extdata/OBIGT/Berman_cr.csv.xz
pkg/CHNOSZ/inst/extdata/thermo/obigt_check.csv
pkg/CHNOSZ/man/extdata.Rd
pkg/CHNOSZ/tests/testthat/test-berman.R
pkg/CHNOSZ/vignettes/obigt.bib
Log:
add extdata/Berman/DS10.csv: ilvaite and other minerals from Delgado Mart?\195?\173n and Soler i Gil, 2010
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2017-11-07 16:08:39 UTC (rev 280)
+++ pkg/CHNOSZ/DESCRIPTION 2017-11-08 15:43:12 UTC (rev 281)
@@ -1,6 +1,6 @@
-Date: 2017-11-07
+Date: 2017-11-08
Package: CHNOSZ
-Version: 1.1.0-79
+Version: 1.1.0-80
Title: Thermodynamic Calculations for Geobiochemistry
Author: Jeffrey Dick
Maintainer: Jeffrey Dick <j3ffdick at gmail.com>
Modified: pkg/CHNOSZ/R/berman.R
===================================================================
--- pkg/CHNOSZ/R/berman.R 2017-11-07 16:08:39 UTC (rev 280)
+++ pkg/CHNOSZ/R/berman.R 2017-11-08 15:43:12 UTC (rev 281)
@@ -19,10 +19,11 @@
SHD91 <- read.csv(paste0(dir, "/SHD91.csv"), as.is=TRUE)
ZS92 <- read.csv(paste0(dir, "/ZS92.csv"), as.is=TRUE)
JUN92 <- read.csv(paste0(dir, "/JUN92.csv"), as.is=TRUE)
+ DS10 <- read.csv(paste0(dir, "/DS10.csv"), as.is=TRUE)
FDM14 <- read.csv(paste0(dir, "/FDM+14.csv"), as.is=TRUE)
BDat17 <- read.csv(paste0(dir, "/BDat17.csv"), as.is=TRUE)
# assemble the files in reverse chronological order
- dat <- rbind(BDat17, FDM14, JUN92, ZS92, SHD91, Ber90, Ber88)
+ dat <- rbind(BDat17, FDM14, DS10, JUN92, ZS92, SHD91, Ber90, Ber88)
# remove duplicates (only the first, i.e. latest entry is kept)
dat <- dat[!duplicated(dat$name), ]
# remove the multipliers
Modified: pkg/CHNOSZ/R/util.data.R
===================================================================
--- pkg/CHNOSZ/R/util.data.R 2017-11-07 16:08:39 UTC (rev 280)
+++ pkg/CHNOSZ/R/util.data.R 2017-11-08 15:43:12 UTC (rev 281)
@@ -253,13 +253,15 @@
# 20110808 jmd replaces 'check=TRUE' argument of info()
checkfun <- function(what) {
# looking at thermo$obigt
- if(what=="OBIGT") to <- get("thermo")$obigt
- ntot <- nrow(to)
+ if(what=="OBIGT") tdata <- get("thermo")$obigt
+ else if(what=="DEW") tdata <- read.csv(system.file("extdata/OBIGT/DEW_aq.csv", package="CHNOSZ"), as.is=TRUE)
+ else if(what=="SUPCRTBL") tdata <- read.csv(system.file("extdata/OBIGT/SUPCRTBL.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 <- to$state=="aq"
- eos.aq <- obigt2eos(to[isaq,],"aq")
+ isaq <- tdata$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"))
@@ -270,7 +272,7 @@
DG[isaq] <- DG.aq
# then other species, if they are present
if(sum(!isaq) > 0) {
- eos.cgl <- obigt2eos(to[!isaq,],"cgl")
+ eos.cgl <- obigt2eos(tdata[!isaq,],"cgl")
DCp.cgl <- checkEOS(eos.cgl,"cgl","Cp",ret.diff=TRUE)
cat(paste("check.obigt: GHS for",sum(!isaq),"c,g,l species in",what,"\n"))
DG.cgl <- checkGHS(eos.cgl,ret.diff=TRUE)
@@ -278,11 +280,14 @@
DG[!isaq] <- DG.cgl
}
# put it all together
- out <- data.frame(table=what,ispecies=1:ntot,name=to$name,state=to$state,DCp=DCp,DV=DV,DG=DG)
+ out <- data.frame(table=what,ispecies=1:ntot,name=tdata$name,state=tdata$state,DCp=DCp,DV=DV,DG=DG)
return(out)
}
- # check OBIGT database in CHNOSZ
+ # check default database (OBIGT)
out <- checkfun("OBIGT")
+ # check optional data
+ out <- rbind(out, checkfun("DEW"))
+ out <- rbind(out, checkfun("SUPCRTBL"))
# set differences within a tolerance to NA
out$DCp[abs(out$DCp) < 1] <- NA
out$DV[abs(out$DV) < 1] <- NA
Modified: pkg/CHNOSZ/data/refs.csv
===================================================================
--- pkg/CHNOSZ/data/refs.csv 2017-11-07 16:08:39 UTC (rev 280)
+++ pkg/CHNOSZ/data/refs.csv 2017-11-08 15:43:12 UTC (rev 281)
@@ -115,6 +115,7 @@
GM09,"K.-D. Grevel and J. Majzlan",2009,"Geochim. Cosmochim. Acta 73, 6805 - 6815","kieserite, starkeyite, hexahydrite, and epsomite",https://doi.org/10.1016/j.gca.2009.08.005
HRMNS09,"H. C. Helgeson, L. Richard et al.",2009,"Geochim. Cosmochim. Acta 73, 594-695",kerogens,https://doi.org/10.1016/j.gca.2008.03.004
AML10,"M. Accornero, L. Marini and M. Lelli",2010,"Appl. Geochem. 25, 242-260","metal-chromate complexes",https://doi.org/10.1016/j.apgeochem.2009.11.010
+DS10,"J. Delgado Martin and A. Soler i Gil",2010,"Eur. J. Mineral. 22, 363-380","hedenbergite, andradite, ferro-actinolite, grunerite, and ilvaite",https://doi.org/10.1127/0935-1221/2010/0022-2021
MA10,"L. Marini and M. Accornero",2010,"Environ. Earth Sci. 59, 1601-1606","corrected values",https://doi.org/10.1007/s12665-009-0369-x
Sch10,"M. Schulte",2010,"Aquat. Geochem. 16, 621-637","organic sulfides",https://doi.org/10.1007/s10498-010-9102-3
RG11,"L. Richard and X. Gaona",2011,"Geochim. Cosmochim. Acta 75, 7304-7350","organic iodine compounds",https://doi.org/10.1016/j.gca.2011.07.030
Modified: pkg/CHNOSZ/inst/NEWS
===================================================================
--- pkg/CHNOSZ/inst/NEWS 2017-11-07 16:08:39 UTC (rev 280)
+++ pkg/CHNOSZ/inst/NEWS 2017-11-08 15:43:12 UTC (rev 281)
@@ -1,4 +1,4 @@
-CHANGES IN CHNOSZ 1.1.0-73 (2017-11-01)
+CHANGES IN CHNOSZ 1.1.0-80 (2017-11-08)
---------------------------------------
MAJOR CHANGES:
@@ -114,6 +114,10 @@
(parsed as "minus one Z"; the parentheses cause "-1" to be interpreted
as the coefficient on Z instead of the charge in the formula).
+- Add data for hedenbergite, andradite, ferro-actinolite, grunerite, and
+ ilvaite from Delgado Martin and Soler i Gil, 2010 (using the Berman
+ equations).
+
OTHER CHANGES:
- Add test-logmolality.R to demonstrate transformation of variables from
Added: pkg/CHNOSZ/inst/extdata/Berman/DS10.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/Berman/DS10.csv (rev 0)
+++ pkg/CHNOSZ/inst/extdata/Berman/DS10.csv 2017-11-08 15:43:12 UTC (rev 281)
@@ -0,0 +1,6 @@
+name,GfPrTr,HfPrTr,SPrTr,VPrTr,k0,k1,k2,k3,v1,v2,v3,v4,Tlambda,Tref,dTdP,l1,l2,DtH,Tmax,Tmin,d0,d1,d2,d3,d4,d5
+hedenbergite,-2674300,-2837802.5,173.59,6.785,353.31148,-31.06646,20.47911742,-56.3018581,27.96487,0,-1.7457,0.151,,,,,,,,,,,,,,
+andradite,-5419000,-5761985.8,316.4,13.167,569.7558,-14.4144,-224.41040802,314.6543781,20.72525,5610,-0.6539136,0.01635,,,,,,,,,,,,,,
+ferro-actinolite,-9839000,-10518042.6,685.1,28.26,1321.15758,-89.66454,-217.05844286,323.6159154,28.4,0,-1.5,0,,,,,,,,,,,,,,
+grunerite,-8964807,-9623000,725,27.8,1347.83,-93.5691,-202.2848,303.919,28.4,0,-1.5,0,,,,,,,,,,,,,,
+ilvaite,-3440000,-3695605.5,291.5,10.016,682.79138,-87.87112,301.8356871,-566.6432624,18.01543,11520,-0.6838,0.0024,,,,,,,,,,,,,,
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/Berman_cr.csv.xz
===================================================================
(Binary files differ)
Modified: pkg/CHNOSZ/inst/extdata/thermo/obigt_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/thermo/obigt_check.csv 2017-11-07 16:08:39 UTC (rev 280)
+++ pkg/CHNOSZ/inst/extdata/thermo/obigt_check.csv 2017-11-08 15:43:12 UTC (rev 281)
@@ -71,172 +71,207 @@
"OBIGT",762,"Pt(SO4)3-4","aq",,-1.79,
"OBIGT",765,"CF4","aq",5.9,,
"OBIGT",772,"AsH3","aq",-2.67,,
-"OBIGT",843,"MgAsO4-","aq",1.3,,
-"OBIGT",846,"MnAsO4-","aq",-1.45,,
-"OBIGT",910,"methane","aq",-2.61,,
-"OBIGT",915,"hexane","aq",1.43,3.21,
-"OBIGT",918,"ethylene","aq",6.12,-3.82,
-"OBIGT",942,"propanol","aq",-1.89,,
-"OBIGT",1084,"urea","aq",-23.26,23.32,
-"OBIGT",1097,"propanoic acid","aq",1.42,,
-"OBIGT",1120,"formate","aq",1.96,,
-"OBIGT",1122,"propanoate","aq",1.68,,
-"OBIGT",1129,"n-decanoate","aq",-1.93,,
-"OBIGT",1145,"oxalate","aq",-3.19,,
-"OBIGT",1172,"alanate","aq",-24.28,,
-"OBIGT",1466,"Li(Mal)-","aq",,-3.22,
-"OBIGT",1470,"Al(Mal)+","aq",,-2.19,
-"OBIGT",1471,"Pb(Mal)","aq",,1.16,
-"OBIGT",1475,"Pb(Succ)","aq",,1.49,
-"OBIGT",1476,"Na(Oxal)-","aq",,-3.14,
-"OBIGT",1477,"K(Oxal)-","aq",,-2.75,
-"OBIGT",1478,"Fe(Oxal)+","aq",,-2.19,
-"OBIGT",1480,"Na(Mal)-","aq",,-3.11,
-"OBIGT",1481,"K(Mal)-","aq",,-2.63,
-"OBIGT",1483,"La(Mal)+","aq",,-1.92,
-"OBIGT",1484,"Gd(Mal)+","aq",,-1.73,
-"OBIGT",1485,"Lu(Mal)+","aq",,-2.25,
-"OBIGT",1486,"Yb(Mal)+","aq",,-2.05,
-"OBIGT",1487,"Th(Mal)+2","aq",-1.29,-4.79,
-"OBIGT",1489,"Ce(Mal)+","aq",,-1.75,
-"OBIGT",1490,"Nd(Mal)+","aq",4.52,,
-"OBIGT",1491,"Sm(Mal)+","aq",,-1.77,
-"OBIGT",1492,"Pr(Mal)+","aq",,-1.75,
-"OBIGT",1493,"Eu(Mal)+","aq",,-1.87,
-"OBIGT",1494,"Tb(Mal)+","aq",,-1.92,
-"OBIGT",1495,"Dy(Mal)+","aq",,-1.89,
-"OBIGT",1496,"Tm(Mal)+","aq",,-2.08,
-"OBIGT",1497,"Ho(Mal)+","aq",,-2.08,
-"OBIGT",1498,"Er(Mal)+","aq",,-2.11,
-"OBIGT",1499,"Sc(Mal)+","aq",,-1.97,
-"OBIGT",1500,"Fe(Mal)+","aq",,-1.97,
-"OBIGT",1501,"Na(Succ)-","aq",,-2.82,
-"OBIGT",1502,"K(Succ)-","aq",,-2.39,
-"OBIGT",1508,"Th(Succ)+2","aq",-1.21,-4.47,
-"OBIGT",1513,"NH4(Oxal)-","aq",,-2.62,
-"OBIGT",1518,"Al(Oxal)+","aq",,-2.62,
-"OBIGT",1519,"Yb(Oxal)+","aq",,-2.02,
-"OBIGT",1520,"Ce(Oxal)+","aq",,-1.8,
-"OBIGT",1521,"Nd(Oxal)+","aq",,-1.8,
-"OBIGT",1522,"Eu(Oxal)+","aq",,-1.89,
-"OBIGT",1523,"Gd(Oxal)+","aq",,-1.8,
-"OBIGT",1524,"Ru(Oxal)+","aq",,-2.41,
-"OBIGT",1525,"Pa(Oxal)+2","aq",-1.25,-4.63,
-"OBIGT",1526,"Th(Oxal)+2","aq",-1.27,-4.69,
-"OBIGT",1527,"U(Oxal)+2","aq",-1.25,-4.63,
-"OBIGT",1528,"Np(Oxal)+2","aq",-1.27,-4.69,
-"OBIGT",1531,"Am(Oxal)+","aq",,-1.8,
-"OBIGT",1532,"Cm(Oxal)+","aq",,-1.8,
-"OBIGT",1533,"Y(Oxal)+","aq",,-2.11,
-"OBIGT",1538,"La(Oxal)+","aq",,-1.87,
-"OBIGT",1539,"Tb(Oxal)+","aq",,-1.92,
-"OBIGT",1540,"Er(Oxal)+","aq",,-2.05,
-"OBIGT",1541,"Lu(Oxal)+","aq",,-2.19,
-"OBIGT",1542,"Cr(Oxal)+","aq",,-2.58,
-"OBIGT",1543,"Ga(Oxal)+","aq",,-2.66,
-"OBIGT",1544,"Sc(Oxal)+","aq",,-2.13,
-"OBIGT",1545,"In(Oxal)+","aq",,-2.19,
-"OBIGT",1546,"Pu(Oxal)+2","aq",-1.2,-4.44,
-"OBIGT",1547,"NpO2(Oxal)","aq",,-1.94,
-"OBIGT",1548,"Sm(Oxal)+","aq",,-1.84,
-"OBIGT",1549,"Cs(Mal)-","aq",,-2.39,
-"OBIGT",1550,"NH4(Mal)-","aq",,-2.54,
-"OBIGT",1555,"In(Mal)+","aq",,-2.11,
-"OBIGT",1556,"Y(Mal)+","aq",,-2.02,
-"OBIGT",1564,"La(Succ)+","aq",,-1.52,
-"OBIGT",1565,"NH4(Succ)-","aq",,-2.26,
-"OBIGT",1567,"Fe(Succ)+","aq",,-1.92,
-"OBIGT",1568,"Sc(Succ)+","aq",,-1.77,
-"OBIGT",1571,"NpO2(Succ)","aq",,-3.16,
-"OBIGT",1572,"Sm(Succ)+","aq",,-1.48,
-"OBIGT",1573,"Er(Succ)+","aq",,-1.68,
-"OBIGT",1574,"U(Succ)+2","aq",-1.15,-4.27,
-"OBIGT",1578,"La(Glut)+","aq",,-1.23,
-"OBIGT",1579,"Y(Glut)+","aq",,-1.46,
-"OBIGT",1580,"Sc(Glut)+","aq",,-1.5,
-"OBIGT",1581,"Th(Glut)+2","aq",-1.09,-4.05,
-"OBIGT",1584,"Fe(Glut)+","aq",,-1.05,
-"OBIGT",1585,"Sm(Glut)+","aq",,-1.2,
-"OBIGT",1588,"Er(Glut)+","aq",,-1.4,
-"OBIGT",1590,"Ba(Adip)","aq",,1.19,
-"OBIGT",1597,"Pb(Adip)","aq",,1.25,
-"OBIGT",1598,"Sc(Adip)+","aq",,-1.22,
-"OBIGT",1600,"Th(Adip)+2","aq",-1.02,-3.76,
-"OBIGT",1601,"U(Adip)+2","aq",-1,-3.71,
-"OBIGT",1603,"Li(Oxal)-","aq",,-3.3,
-"OBIGT",1607,"Li(Succ)-","aq",,-2.94,
-"OBIGT",1609,"Na(Glut)-","aq",,-2.34,
-"OBIGT",1610,"K(Glut)-","aq",,-2.05,
-"OBIGT",1611,"Li(Glut)-","aq",,-2.66,
-"OBIGT",1616,"Na(Adip)-","aq",,-2.05,
-"OBIGT",1617,"K(Adip)-","aq",,-1.76,
-"OBIGT",1618,"Li(Adip)-","aq",,-2.38,
-"OBIGT",1624,"cyclohexane","aq",9.35,6.64,
-"OBIGT",1625,"argon","aq",-1.24,-8.59,
-"OBIGT",1626,"benzene","aq",,-1.14,
-"OBIGT",1627,"CO2","aq",-4.94,,
-"OBIGT",1628,"xenon","aq",2.8,,
-"OBIGT",1638,"n-butanethiol","aq",2.19,,
-"OBIGT",1660,"methyldiethanolamine","aq",1.61,,
-"OBIGT",1670,"cysteinate","aq",-1,,
-"OBIGT",1697,"glucose","aq",1.11,,
-"OBIGT",1726,"adenine","aq",-1.2,,
-"OBIGT",1727,"guanine","aq",-4.26,,
-"OBIGT",1771,"dHUMP-","aq",-3.13,,
-"OBIGT",1868,"MgADP-","aq",-1.01,,
-"OBIGT",1879,"HNicMP(ox)","aq",,9.4,
-"OBIGT",1887,"ribose-5-phosphate","aq",,7.48,
-"OBIGT",1889,"ribose-5-phosphate-2","aq",1.53,,
-"OBIGT",1890,"H4NADP(red)","aq",1.73,,
-"OBIGT",1891,"H3NADP(red)-","aq",2.41,,
-"OBIGT",1892,"H2NADP(red)-2","aq",1.28,,
-"OBIGT",1893,"HNADP(red)-3","aq",2.09,,
-"OBIGT",1894,"NADP(red)-4","aq",1.09,,
-"OBIGT",1896,"H3NADP(ox)","aq",1.05,,
-"OBIGT",1944,"Gly-Ala-Gly","aq",,-126.09,
-"OBIGT",1945,"Gly-Arg+-Gly","aq",,-182.01,
-"OBIGT",1946,"Gly-Asn-Gly","aq",,-145.77,
-"OBIGT",1947,"Gly-Asp-Gly","aq",,-139.16,
-"OBIGT",1948,"Gly-Cys-Gly","aq",,-139.2,
-"OBIGT",1949,"Gly-Gln-Gly","aq",,-158.09,
-"OBIGT",1950,"Gly-Glu-Gly","aq",,-155.4,
-"OBIGT",1951,"Gly-Gly-Gly","aq",,-107.83,
-"OBIGT",1952,"Gly-His-Gly","aq",,-167.84,
-"OBIGT",1953,"Gly-Ile-Gly","aq",,-172.24,
-"OBIGT",1954,"Gly-Leu-Gly","aq",,-171.74,
-"OBIGT",1955,"Gly-Lys+-Gly","aq",,-175.45,
-"OBIGT",1956,"Gly-Met-Gly","aq",,-172.45,
-"OBIGT",1957,"Gly-Phe-Gly","aq",,-188.52,
-"OBIGT",1958,"Gly-Pro-Gly","aq",,-140.68,
-"OBIGT",1959,"Gly-Ser-Gly","aq",,-125.79,
-"OBIGT",1960,"Gly-Thr-Gly","aq",,-141.19,
-"OBIGT",1961,"Gly-Tyr-Gly","aq",,-190.24,
-"OBIGT",1962,"Gly-Val-Gly","aq",,-155.72,
-"OBIGT",1963,"[GXGBB]","aq",,-98.93,
-"OBIGT",1996,"antigorite","cr1",,,812
-"OBIGT",2030,"clinochlore,7a","cr1",,,666
-"OBIGT",2049,"daphnite,14a","cr",,,-836
-"OBIGT",2074,"ferrosilite","cr1",,,694
-"OBIGT",2075,"ferrosilite","cr2",,,694
-"OBIGT",2090,"greenalite","cr",,,142507
-"OBIGT",2105,"hydromagnesite","cr",,,-2569
-"OBIGT",2256,"jarosite","cr",,,20697
-"OBIGT",2257,"natrojarosite","cr",,,17554
-"OBIGT",2279,"n-octadecane","cr",-2.63,,
-"OBIGT",2280,"n-nonadecane","cr",-13.32,,
-"OBIGT",2281,"n-eicosane","cr",-2.79,,
-"OBIGT",2282,"n-heneicosane","cr",-8.61,,
-"OBIGT",2283,"n-docosane","cr",-2.63,,
-"OBIGT",2284,"n-tricosane","cr",-5.22,,
-"OBIGT",2285,"n-tetracosane","cr",-2.02,,
-"OBIGT",2286,"n-pentacosane","cr",-2.93,,
-"OBIGT",2287,"n-hexacosane","cr",-1.29,,
-"OBIGT",2288,"n-heptacosane","cr",-1.23,,
-"OBIGT",2340,"carbazole","cr",-43.39,,
-"OBIGT",2381,"triphenylene","cr",,,541
-"OBIGT",2694,"deoxyadenosine","cr",,,-2977
-"OBIGT",2795,"n-nonacontane","liq",,,635
-"OBIGT",2802,"2-methyloctane","liq",10,,
-"OBIGT",3215,"5,6-dithiadecane","liq",2,,
-"OBIGT",3291,"ethylene","gas",-4.59,,
-"OBIGT",3301,"3,5-dimethylphenol","gas",,,628
+"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
+"DEW",15,"BO(OH)","aq",,,-1111
+"DEW",19,"CaCl+","aq",,,-593
+"DEW",20,"CaCl2","aq",,,-7937
+"DEW",21,"CaCO3","aq",,,661
+"DEW",25,"Ce+4","aq",,-1.13,
+"DEW",31,"CO3-2","aq",,-1.41,
+"DEW",38,"diglycine","aq",,,171415
+"DEW",39,"diketopiperazine","aq",,,101562
+"DEW",49,"FeOH+","aq",,,78085
+"DEW",53,"FeCl+2","aq",,,-4165
+"DEW",55,"FeCl2+","aq",,,-8614
+"DEW",56,"FeCl3","aq",,,-14671
+"DEW",57,"FeCl4-","aq",,,-21499
+"DEW",63,"glutamate","aq",,,234035
+"DEW",71,"h-succinate","aq",,,2294200
+"DEW",83,"HCN","aq",,,907
+"DEW",89,"Hg2+2","aq",,,9334
+"DEW",92,"HPO4-2","aq",,-1.02,
+"DEW",97,"HSiO3-","aq",,,2160
+"DEW",102,"In+3","aq",,,7335
+"DEW",105,"KOH","aq",,,-71448
+"DEW",115,"Mg(HCO3)+","aq",,,686
+"DEW",119,"MgOH+","aq",,,10976
+"DEW",120,"MgSO4","aq",,,-3852
+"DEW",125,"MnSO4","aq",,,1203
+"DEW",132,"NaHCO3","aq",,,74495
+"DEW",141,"OH-","aq",,,730
+"DEW",147,"PO4-3","aq",,-1.72,
+"DEW",156,"S2O3-2","aq",,,939
+"DEW",159,"S2O6-2","aq",,,-607
+"DEW",161,"S3-","aq",,,-8509
+"DEW",167,"S5O6-2","aq",,,664
+"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,,
Modified: pkg/CHNOSZ/man/extdata.Rd
===================================================================
--- pkg/CHNOSZ/man/extdata.Rd 2017-11-07 16:08:39 UTC (rev 280)
+++ pkg/CHNOSZ/man/extdata.Rd 2017-11-08 15:43:12 UTC (rev 281)
@@ -14,7 +14,7 @@
\itemize{
\item \code{Ber88.csv} lists thermodynamic data for minerals taken from Berman (1988).
These consist of standard state thermodyamic properties (Table 2 in the paper), parameters for calculating heat capacity (Table 3a), coefficients for calculation of mineral expansivities and compressibilities (Table 4), parameters describing polymorph transitions (Table 3b), and parameters describing temperature dependent disordering (Table 5).
- The values are entered as shown in the source Tables, preserving units and multipliers.
+ The values are entered as shown in the source Tables, preserving units (i.e. Joules) and multipliers.
\code{\link{berman}} removes these multipliers and, after calculation of thermodynamic properties at \P and \T, converts to units used by \code{\link{subcrt}}.
Following conventions used in data files for other software packages, the names of sanidine and microcline were changed to K-feldspar,high and K-feldspar,low.
}
Modified: pkg/CHNOSZ/tests/testthat/test-berman.R
===================================================================
--- pkg/CHNOSZ/tests/testthat/test-berman.R 2017-11-07 16:08:39 UTC (rev 280)
+++ pkg/CHNOSZ/tests/testthat/test-berman.R 2017-11-08 15:43:12 UTC (rev 281)
@@ -8,10 +8,11 @@
SHD91 <- read.csv(paste0(dir, "/SHD91.csv"), as.is=TRUE)
ZS92 <- read.csv(paste0(dir, "/ZS92.csv"), as.is=TRUE)
JUN92 <- read.csv(paste0(dir, "/JUN92.csv"), as.is=TRUE)
+DS10 <- read.csv(paste0(dir, "/DS10.csv"), as.is=TRUE)
FDM14 <- read.csv(paste0(dir, "/FDM+14.csv"), as.is=TRUE)
BDat17 <- read.csv(paste0(dir, "/BDat17.csv"), as.is=TRUE)
# assemble the files and remove duplicates (keep the latest)
-dat <- rbind(BDat17, FDM14, JUN92, ZS92, SHD91, Ber90, Ber88)
+dat <- rbind(BDat17, FDM14, DS10, ZS92, SHD91, Ber90, Ber88)
dat <- dat[!duplicated(dat$name), ]
mineral <- unique(dat$name)
prop_Berman <- NULL
@@ -52,15 +53,15 @@
# which minerals differ in S by more than 4 cal/K/mol?
idiffS <- which(abs(prop_Berman$S - prop_Helgeson$S) > 4)
- expect_match(mineral[idiffS], "albite|annite|almandine|fluortremolite")
+ expect_match(mineral[idiffS], "albite|annite|almandine|fluortremolite|andradite|grunerite")
# which minerals differ in Cp by more than 4 cal/K/mol?
idiffCp <- which(abs(prop_Berman$Cp - prop_Helgeson$Cp) > 4)
- expect_match(mineral[idiffCp], "glaucophane|antigorite|cristobalite,beta|K-feldspar|fluortremolite")
+ expect_match(mineral[idiffCp], "glaucophane|antigorite|cristobalite,beta|K-feldspar|fluortremolite|grunerite")
# which minerals differ in V by more than 1 cm^3/mol?
idiffV <- which(abs(prop_Berman$V - prop_Helgeson$V) > 1)
- expect_match(mineral[idiffV], "glaucophane|anthophyllite|antigorite|chrysotile|merwinite")
+ expect_match(mineral[idiffV], "glaucophane|anthophyllite|antigorite|chrysotile|merwinite|grunerite")
})
test_that("high-T,P calculated properties are similar to precalculated ones", {
Modified: pkg/CHNOSZ/vignettes/obigt.bib
===================================================================
--- pkg/CHNOSZ/vignettes/obigt.bib 2017-11-07 16:08:39 UTC (rev 280)
+++ pkg/CHNOSZ/vignettes/obigt.bib 2017-11-08 15:43:12 UTC (rev 281)
@@ -36,15 +36,15 @@
}
@Article{AS01,
- author = {Amend, Jan P. and Shock, Everett L.},
- journal = {FEMS Microbiology Reviews},
- title = {{E}nergetics of overall metabolic reactions of thermophilic and hyperthermophilic {A}rchaea and {B}acteria},
- year = {2001},
- volume = {25},
- number = {2},
- pages = {175--243},
- doi = {10.1111/j.1574-6976.2001.tb00576.x},
- issn = {0168-6445},
+ author = {Amend, Jan P. and Shock, Everett L.},
+ journal = {FEMS Microbiology Reviews},
+ title = {{E}nergetics of overall metabolic reactions of thermophilic and hyperthermophilic {A}rchaea and {B}acteria},
+ year = {2001},
+ volume = {25},
+ number = {2},
+ pages = {175--243},
+ doi = {10.1111/j.1574-6976.2001.tb00576.x},
+ issn = {0168-6445},
}
@Article{BH83,
@@ -175,13 +175,13 @@
}
@Article{HDNB78,
- author = {Helgeson, Harold C. and Delany, Joan M. and Nesbitt, H. Wayne and Bird, Dennis K.},
- journal = {American Journal of Science},
- title = {{S}ummary and critique of the thermodynamic properties of rock-forming minerals},
- year = {1978},
- volume = {278A},
- pages = {1--229},
- url = {http://www.worldcat.org/oclc/13594862},
+ author = {Helgeson, Harold C. and Delany, Joan M. and Nesbitt, H. Wayne and Bird, Dennis K.},
+ journal = {American Journal of Science},
+ title = {{S}ummary and critique of the thermodynamic properties of rock-forming minerals},
+ year = {1978},
+ volume = {278A},
+ pages = {1--229},
+ url = {http://www.worldcat.org/oclc/13594862},
}
@Article{HOKR98,
@@ -250,25 +250,25 @@
}
@Article{LH06a,
- author = {LaRowe, Douglas E. and Helgeson, Harold C.},
- journal = {Geochimica et Cosmochimica Acta},
- title = {{B}iomolecules in hydrothermal systems: {C}alculation of the standard molal thermodynamic properties of nucleic-acid bases, nucleosides, and nucleotides at elevated temperatures and pressures},
- year = {2006},
- volume = {70},
- number = {18},
- pages = {4680--4724},
- doi = {10.1016/j.gca.2006.04.010},
+ author = {LaRowe, Douglas E. and Helgeson, Harold C.},
+ journal = {Geochimica et Cosmochimica Acta},
+ title = {{B}iomolecules in hydrothermal systems: {C}alculation of the standard molal thermodynamic properties of nucleic-acid bases, nucleosides, and nucleotides at elevated temperatures and pressures},
+ year = {2006},
+ volume = {70},
+ number = {18},
+ pages = {4680--4724},
+ doi = {10.1016/j.gca.2006.04.010},
}
@Article{LH06b,
- author = {LaRowe, Douglas E. and Helgeson, Harold C.},
- journal = {Thermochimica Acta},
- title = {{T}he energetics of metabolism in hydrothermal systems: {C}alculation of the standard molal thermodynamic properties of magnesium-complexed adenosine nucleotides and {NAD} and {NADP} at elevated temperatures and pressures},
- year = {2006},
- volume = {448},
- number = {2},
- pages = {82--106},
- doi = {10.1016/j.tca.2006.06.008},
+ author = {LaRowe, Douglas E. and Helgeson, Harold C.},
+ journal = {Thermochimica Acta},
+ title = {{T}he energetics of metabolism in hydrothermal systems: {C}alculation of the standard molal thermodynamic properties of magnesium-complexed adenosine nucleotides and {NAD} and {NADP} at elevated temperatures and pressures},
+ year = {2006},
+ volume = {448},
+ number = {2},
+ pages = {82--106},
+ doi = {10.1016/j.tca.2006.06.008},
}
@Article{MGN03,
@@ -631,14 +631,14 @@
}
@Article{SH88,
- author = {Shock, Everett L. and Helgeson, Harold C.},
- journal = {Geochimica et Cosmochimica Acta},
- title = {{C}alculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: {C}orrelation algorithms for ionic species and equation of state predictions to 5 kb and 1000°{C}},
- year = {1988},
- volume = {52},
- number = {8},
- pages = {2009--2036},
- doi = {10.1016/0016-7037(88)90181-0},
+ author = {Shock, Everett L. and Helgeson, Harold C.},
+ journal = {Geochimica et Cosmochimica Acta},
+ title = {{C}alculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: {C}orrelation algorithms for ionic species and equation of state predictions to 5 kb and 1000$^\circ${C}},
+ year = {1988},
+ volume = {52},
+ number = {8},
+ pages = {2009--2036},
+ doi = {10.1016/0016-7037(88)90181-0},
}
@Article{SH90,
@@ -742,20 +742,20 @@
}
@Article{SHA14,
- author = {Sverjensky, Dimitri A. and Harrison, Brandon and Azzolini, David},
- journal = {Geochimica et Cosmochimica Acta},
- title = {{W}ater in the deep {E}arth: {T}he dielectric constant and the solubilities of quartz and corundum to 60 kb and 1,200 $^\circ${C}},
- year = {2014},
- volume = {129},
- pages = {125--145},
- doi = {10.1016/j.gca.2013.12.019},
- issn = {0016-7037},
+ author = {Sverjensky, Dimitri A. and Harrison, Brandon and Azzolini, David},
+ journal = {Geochimica et Cosmochimica Acta},
+ title = {{W}ater in the deep {E}arth: {T}he dielectric constant and the solubilities of quartz and corundum to 60 kb and 1,200 $^\circ${C}},
+ year = {2014},
+ volume = {129},
+ pages = {125--145},
+ doi = {10.1016/j.gca.2013.12.019},
+ issn = {0016-7037},
}
@Article{SSH97,
author = {Sverjensky, D. A. and Shock, E. L. and Helgeson, H. C.},
journal = {Geochimica et Cosmochimica Acta},
- title = {{P}rediction of the thermodynamic properties of aqueous metal complexes to 1000°{C} and 5 kb},
+ title = {{P}rediction of the thermodynamic properties of aqueous metal complexes to 1000$^\circ${C} and 5 kb},
year = {1997},
volume = {61},
number = {7},
@@ -819,14 +819,14 @@
}
@Article{ZZL+16,
- author = {Kurt Zimmer and Yilun Zhang and Peng Lu and Yanyan Chen and Guanru Zhang and Mehmet Dalkilic and Chen Zhu},
- journal = {Computers \& Geosciences},
- title = {{SUPCRTBL}: {A} revised and extended thermodynamic dataset and software package of {SUPCRT}92},
- year = {2016},
- volume = {90},
- pages = {97--111},
- doi = {10.1016/j.cageo.2016.02.013},
- issn = {0098-3004},
+ author = {Kurt Zimmer and Yilun Zhang and Peng Lu and Yanyan Chen and Guanru Zhang and Mehmet Dalkilic and Chen Zhu},
+ journal = {Computers \& Geosciences},
+ title = {{SUPCRTBL}: {A} revised and extended thermodynamic dataset and software package of {SUPCRT}92},
+ year = {2016},
+ volume = {90},
+ pages = {97--111},
+ doi = {10.1016/j.cageo.2016.02.013},
+ issn = {0098-3004},
}
@Book{CWM89,
@@ -840,15 +840,15 @@
}
@Article{GM09,
- author = {Grevel, Klaus-Dieter and Majzlan, Juraj},
- journal = {Geochimica et Cosmochimica Acta},
- title = {{I}nternally consistent thermodynamic data for magnesium sulfate hydrates},
- year = {2009},
- volume = {73},
- number = {22},
- pages = {6805--6815},
- doi = {10.1016/j.gca.2009.08.005},
- issn = {0016-7037},
+ author = {Grevel, Klaus-Dieter and Majzlan, Juraj},
+ journal = {Geochimica et Cosmochimica Acta},
+ title = {{I}nternally consistent thermodynamic data for magnesium sulfate hydrates},
+ year = {2009},
+ volume = {73},
+ number = {22},
+ pages = {6805--6815},
+ doi = {10.1016/j.gca.2009.08.005},
+ issn = {0016-7037},
}
@Article{HS99,
@@ -865,14 +865,14 @@
}
@Article{Ber88,
- author = {Berman, R. G.},
- journal = {Journal of Petrology},
[TRUNCATED]
To get the complete diff run:
svnlook diff /svnroot/chnosz -r 281
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