[CHNOSZ-commits] r862 - in pkg/CHNOSZ: . R demo inst inst/extdata inst/extdata/misc inst/extdata/thermo inst/tinytest man vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Sat Dec 28 06:43:21 CET 2024
Author: jedick
Date: 2024-12-28 06:43:20 +0100 (Sat, 28 Dec 2024)
New Revision: 862
Added:
pkg/CHNOSZ/inst/extdata/adds/
pkg/CHNOSZ/inst/extdata/misc/
pkg/CHNOSZ/inst/extdata/misc/BZA10.csv
pkg/CHNOSZ/inst/extdata/misc/LA19_test.csv
pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv
pkg/CHNOSZ/inst/extdata/misc/RH98_Table15.csv
pkg/CHNOSZ/inst/extdata/misc/SK95.csv
pkg/CHNOSZ/inst/extdata/thermo/refs.csv
Removed:
pkg/CHNOSZ/inst/extdata/adds/
pkg/CHNOSZ/inst/extdata/cpetc/
pkg/CHNOSZ/inst/extdata/refs.csv
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/R/thermo.R
pkg/CHNOSZ/R/util.data.R
pkg/CHNOSZ/R/util.plot.R
pkg/CHNOSZ/demo/AD.R
pkg/CHNOSZ/demo/NaCl.R
pkg/CHNOSZ/demo/aluminum.R
pkg/CHNOSZ/demo/copper.R
pkg/CHNOSZ/demo/glycinate.R
pkg/CHNOSZ/inst/CHECKLIST
pkg/CHNOSZ/inst/NEWS.Rd
pkg/CHNOSZ/inst/tinytest/test-util.data.R
pkg/CHNOSZ/man/EOSregress.Rd
pkg/CHNOSZ/man/add.OBIGT.Rd
pkg/CHNOSZ/man/extdata.Rd
pkg/CHNOSZ/man/ionize.aa.Rd
pkg/CHNOSZ/man/rank.affinity.Rd
pkg/CHNOSZ/man/subcrt.Rd
pkg/CHNOSZ/man/util.data.Rd
pkg/CHNOSZ/vignettes/OBIGT.Rmd
pkg/CHNOSZ/vignettes/OBIGT.bib
pkg/CHNOSZ/vignettes/anintro.Rmd
pkg/CHNOSZ/vignettes/custom_data.Rmd
pkg/CHNOSZ/vignettes/eos-regress.Rmd
Log:
Merge extdata/adds and extdata/cpetc into extdata/misc
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2024-12-26 03:33:12 UTC (rev 861)
+++ pkg/CHNOSZ/DESCRIPTION 2024-12-28 05:43:20 UTC (rev 862)
@@ -1,6 +1,6 @@
-Date: 2024-12-26
+Date: 2024-12-28
Package: CHNOSZ
-Version: 2.1.0-34
+Version: 2.1.0-35
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/thermo.R
===================================================================
--- pkg/CHNOSZ/R/thermo.R 2024-12-26 03:33:12 UTC (rev 861)
+++ pkg/CHNOSZ/R/thermo.R 2024-12-28 05:43:20 UTC (rev 862)
@@ -78,7 +78,7 @@
# Create OBIGT data frame
OBIGT <- do.call(rbind, datalist)
# Also read references file
- refs <- read.csv(file.path(OBIGTdir, "../refs.csv"), as.is = TRUE)
+ refs <- read.csv(file.path(OBIGTdir, "../thermo/refs.csv"), as.is = TRUE)
# Get thermo from CHNOSZ environment
thermo <- get("thermo", CHNOSZ)
# Set OBIGT and refs
Modified: pkg/CHNOSZ/R/util.data.R
===================================================================
--- pkg/CHNOSZ/R/util.data.R 2024-12-26 03:33:12 UTC (rev 861)
+++ pkg/CHNOSZ/R/util.data.R 2024-12-28 05:43:20 UTC (rev 862)
@@ -322,7 +322,7 @@
return(out)
}
-RH2OBIGT <- function(compound = NULL, state = "cr", file = system.file("extdata/adds/RH98_Table15.csv", package = "CHNOSZ")) {
+RH2OBIGT <- function(compound = NULL, state = "cr", file = system.file("extdata/misc/RH98_Table15.csv", package = "CHNOSZ")) {
# Get thermodynamic properties and equations of state parameters using
# group contributions from Richard and Helgeson, 1998 20120609 jmd
# Read the compound names, physical states, chemical formulas and group stoichiometry from the file
Modified: pkg/CHNOSZ/R/util.plot.R
===================================================================
--- pkg/CHNOSZ/R/util.plot.R 2024-12-26 03:33:12 UTC (rev 861)
+++ pkg/CHNOSZ/R/util.plot.R 2024-12-28 05:43:20 UTC (rev 862)
@@ -205,7 +205,7 @@
# Diverging (blue - light grey - red) palette
# dcol <- colorspace::diverge_hcl(1000, c = 100, l = c(50, 90), power = 1)
# Use precomputed values
- file <- system.file("extdata/cpetc/bluered.txt", package = "CHNOSZ")
+ file <- system.file("extdata/misc/bluered.txt", package = "CHNOSZ")
dcol <- read.table(file, as.is = TRUE)[[1]]
# Reverse the palette so red is at lower ZC (more reduced)
rev(dcol)[z]
Modified: pkg/CHNOSZ/demo/AD.R
===================================================================
--- pkg/CHNOSZ/demo/AD.R 2024-12-26 03:33:12 UTC (rev 861)
+++ pkg/CHNOSZ/demo/AD.R 2024-12-28 05:43:20 UTC (rev 862)
@@ -44,7 +44,7 @@
lines.KH("CO2", seq(100, 650, 10), 500)
lines.KH("CO2", 1:373, "Psat", HKF = TRUE)
lines.KH("CO2", seq(100, 650, 10), 500, HKF = TRUE)
-dat <- read.csv(system.file("extdata/cpetc/AD03_Fig1a.csv", package = "CHNOSZ"))
+dat <- read.csv(system.file("extdata/misc/AD03_Fig1a.csv", package = "CHNOSZ"))
points(dat$x, dat$y, pch = dat$pch)
text(3.5, 7.8, quote(italic(P)[sat]))
text(3.05, 9.2, "500 bar")
@@ -60,7 +60,7 @@
lines.KH("H2", seq(100, 650, 10), 1000, HKF = TRUE)
text(3.4, 11.4, quote(italic(P)[sat]))
text(1.5, 11, "1000 bar")
-dat <- read.csv(system.file("extdata/cpetc/AD03_Fig1b.csv", package = "CHNOSZ"))
+dat <- read.csv(system.file("extdata/misc/AD03_Fig1b.csv", package = "CHNOSZ"))
points(dat$x, dat$y, pch = dat$pch)
legend("bottomright", c("Data (AD03, Fig. 1b)", "AD model", "Revised HKF model"),
lty = c(0, 1, 2), pch = c(1, NA, NA), col = c(1, 1, 2), bty = "n")
@@ -74,7 +74,7 @@
lines.KH("H2S", seq(100, 650, 10), 1000, altH2S = TRUE)
lines.KH("H2S", 1:373, "Psat", HKF = TRUE)
lines.KH("H2S", seq(100, 650, 10), 1000, HKF = TRUE)
-dat <- read.csv(system.file("extdata/cpetc/AD03_Fig1c.csv", package = "CHNOSZ"))
+dat <- read.csv(system.file("extdata/misc/AD03_Fig1c.csv", package = "CHNOSZ"))
points(dat$x, dat$y, pch = dat$pch)
text(3.4, 6.9, quote(italic(P)[sat]))
text(3.1, 8.6, "1000 bar")
@@ -86,7 +86,7 @@
plot(0, 0, xlim = c(1.5, 4), ylim = c(8, 12), xlab = xlab, ylab = ylab)
lines.KH("CH4", 1:350, "Psat")
lines.KH("CH4", 1:350, "Psat", HKF = TRUE)
-dat <- read.csv(system.file("extdata/cpetc/AD03_Fig1d.csv", package = "CHNOSZ"))
+dat <- read.csv(system.file("extdata/misc/AD03_Fig1d.csv", package = "CHNOSZ"))
points(dat$x, dat$y, pch = dat$pch)
text(3.4, 11, quote(italic(P)[sat]))
legend("bottomright", c("Data (AD03, Fig. 1d)", "AD model", "Revised HKF model"),
@@ -110,7 +110,7 @@
}
# Read file with V data for four species
-file <- system.file("extdata/cpetc/HWM96_V.csv", package = "CHNOSZ")
+file <- system.file("extdata/misc/HWM96_V.csv", package = "CHNOSZ")
dat <- read.csv(file)
# Use data near 280 bar
dat <- dat[abs(dat$P - 28) < 0.1, ]
@@ -154,7 +154,7 @@
}
# Read file with Cp data for four species
-file <- system.file("extdata/cpetc/HW97_Cp.csv", package = "CHNOSZ")
+file <- system.file("extdata/misc/HW97_Cp.csv", package = "CHNOSZ")
dat <- read.csv(file)
# Setup plot
par(mfrow = c(2, 2))
Modified: pkg/CHNOSZ/demo/NaCl.R
===================================================================
--- pkg/CHNOSZ/demo/NaCl.R 2024-12-26 03:33:12 UTC (rev 861)
+++ pkg/CHNOSZ/demo/NaCl.R 2024-12-28 05:43:20 UTC (rev 862)
@@ -14,7 +14,7 @@
# Start a new plot and show the experimental logK
thermo.plot.new(xlim=c(0, 1000), ylim=c(-5.5, 1),
xlab=axis.label("T"), ylab=axis.label("logK"))
-expt <- read.csv(system.file("extdata/cpetc/SOJSH.csv",
+expt <- read.csv(system.file("extdata/misc/SOJSH.csv",
package="CHNOSZ"), as.is=TRUE)
points(expt$T,expt$logK, pch=expt$pch)
Modified: pkg/CHNOSZ/demo/aluminum.R
===================================================================
--- pkg/CHNOSZ/demo/aluminum.R 2024-12-26 03:33:12 UTC (rev 861)
+++ pkg/CHNOSZ/demo/aluminum.R 2024-12-28 05:43:20 UTC (rev 862)
@@ -95,7 +95,7 @@
### Plot 3: kaolinite solubility
###########
# After Tutolo et al., 2014, Fig. 2 (doi:10.1016/j.gca.2014.02.036)
-dat <- read.csv(system.file("extdata/cpetc/TKSS14_Fig2.csv", package = "CHNOSZ"))
+dat <- read.csv(system.file("extdata/misc/TKSS14_Fig2.csv", package = "CHNOSZ"))
thermo.plot.new(c(3.5, 1.5), c(-2, 14), quote(1000 / italic(T)*"(K)"), quote(p*italic(K)))
points(dat)
# Plot line: default database
@@ -149,7 +149,7 @@
a <- affinity("K+" = c(4, 7), "Na+" = c(6, 9), T = T, P = P)
diagram(a, lwd = 1.5, xlab = ratlab("K+"), ylab = ratlab("Na+"), names = FALSE)
# Plot experimental data
-dat <- read.csv(system.file("extdata/cpetc/Mer75_Table4.csv", package = "CHNOSZ"))
+dat <- read.csv(system.file("extdata/misc/Mer75_Table4.csv", package = "CHNOSZ"))
points(dat$log.aK..aH.., dat$log.aNa..aH..)
# Plot line calculated using SUPCRT92 data
add.OBIGT("SUPCRT92")
Modified: pkg/CHNOSZ/demo/copper.R
===================================================================
--- pkg/CHNOSZ/demo/copper.R 2024-12-26 03:33:12 UTC (rev 861)
+++ pkg/CHNOSZ/demo/copper.R 2024-12-28 05:43:20 UTC (rev 862)
@@ -6,7 +6,7 @@
library(CHNOSZ)
# We need data for Cu-Gly complexes 20190206
-add.OBIGT(system.file("extdata/adds/SK95.csv", package = "CHNOSZ"))
+add.OBIGT(system.file("extdata/misc/SK95.csv", package = "CHNOSZ"))
# Add some new species to thermo()$OBIGT
m1 <- makeup(info(c("Cu+", "glycinate", "glycinate")), sum = TRUE)
mod.OBIGT(name = "Cu(Gly)2-", formula = as.chemical.formula(m1))
Modified: pkg/CHNOSZ/demo/glycinate.R
===================================================================
--- pkg/CHNOSZ/demo/glycinate.R 2024-12-26 03:33:12 UTC (rev 861)
+++ pkg/CHNOSZ/demo/glycinate.R 2024-12-28 05:43:20 UTC (rev 862)
@@ -28,7 +28,7 @@
# Calculate the logKs for divalent metals using data from Shock and Koretsky, 1995
# doi:10.1016/0016-7037(95)00058-8
-add.OBIGT(system.file("extdata/adds/SK95.csv", package = "CHNOSZ"))
+add.OBIGT(system.file("extdata/misc/SK95.csv", package = "CHNOSZ"))
logK_di1_SK95 <- logK_di2_SK95 <- list()
for(i in 1:length(di1)) logK_di1_SK95[[i]] <- subcrt(c(di[i], "glycinate", di1[i]), c(-1, -1, 1), T = T)$out$logK
for(i in 1:length(di2)) logK_di2_SK95[[i]] <- subcrt(c(di[i], "glycinate", di2[i]), c(-1, -2, 1), T = T)$out$logK
Modified: pkg/CHNOSZ/inst/CHECKLIST
===================================================================
--- pkg/CHNOSZ/inst/CHECKLIST 2024-12-26 03:33:12 UTC (rev 861)
+++ pkg/CHNOSZ/inst/CHECKLIST 2024-12-28 05:43:20 UTC (rev 862)
@@ -19,7 +19,7 @@
- Add BibTeX references to vignettes/OBIGT.bib
(used in the OBIGT.Rmd vignette).
-- Add references and notes to extdata/refs.csv
+- Add references and notes to extdata/thermo/refs.csv
(also used in the OBIGT.Rmd vignette and thermo.refs()).
- Check output of demo/references.R to cross-check references in refs.csv with
@@ -32,7 +32,7 @@
write.csv(stoich, "stoich.csv")
system("xz -f stoich.csv")
-- Rebuild extdata/adds/OBIGT_check.csv after all data updates:
+- Rebuild extdata/misc/OBIGT_check.csv after all data updates:
(not used elsewhere in CHNOSZ, but helpful to see which
species entries have self inconsistencies):
co <- check.OBIGT()
Modified: pkg/CHNOSZ/inst/NEWS.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd 2024-12-26 03:33:12 UTC (rev 861)
+++ pkg/CHNOSZ/inst/NEWS.Rd 2024-12-28 05:43:20 UTC (rev 862)
@@ -15,7 +15,7 @@
\newcommand{\Cp}{\ifelse{latex}{\eqn{C_P}}{\ifelse{html}{\out{<I>C<sub>P</sub></I>}}{Cp}}}
\newcommand{\DG0}{\ifelse{latex}{\eqn{{\Delta}G^{\circ}}}{\ifelse{html}{\out{Δ<I>G</I>°}}{ΔG°}}}
-\section{Changes in CHNOSZ version 2.1.0-34 (2024-12-26)}{
+\section{Changes in CHNOSZ version 2.1.0-35 (2024-12-28)}{
\subsection{OBIGT DEFAULT DATA}{
\itemize{
@@ -99,6 +99,9 @@
example of the new formatting is log \emph{f}O\s{2}. Similar formatting
for other expressions has been used in the vignettes.
+ \item Merge \file{extdata/adds} and \file{extdata/cpetc} into
+ \file{extdata/misc}.
+
}
}
Copied: pkg/CHNOSZ/inst/extdata/misc/BZA10.csv (from rev 861, pkg/CHNOSZ/inst/extdata/adds/BZA10.csv)
===================================================================
--- pkg/CHNOSZ/inst/extdata/misc/BZA10.csv (rev 0)
+++ pkg/CHNOSZ/inst/extdata/misc/BZA10.csv 2024-12-28 05:43:20 UTC (rev 862)
@@ -0,0 +1,5 @@
+name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
+CdCl+,NA,CdCl+,aq,BZA10,NA,2010-07-03,HKF,cal,-52629,NA,7.06,11.12,2.2,2.2303,-2.3357,6.6681,-2.6824,16.6723,-0.7693,0.4372,1
+CdCl2,NA,CdCl2,aq,BZA10,NA,2010-07-03,HKF,cal,-84883,NA,25.72,116.01,42.21,7.5221,10.5852,1.5895,-3.2166,73.7023,20.5956,-0.0495,0
+CdCl3-,NA,CdCl3-,aq,BZA10,NA,2010-07-03,HKF,cal,-115399,NA,45.15,97.78,63.47,10.8045,18.5994,-1.5605,-3.5479,72.0244,16.8832,0.9378,-1
+CdCl4-2,NA,CdCl4-2,aq,BZA10,NA,2010-07-03,HKF,cal,-145583,NA,50.61,42.52,81.35,13.8329,25.9938,-4.4669,-3.8536,53.6766,5.6267,2.4766,-2
Copied: pkg/CHNOSZ/inst/extdata/misc/LA19_test.csv (from rev 861, pkg/CHNOSZ/inst/extdata/adds/LA19_test.csv)
===================================================================
--- pkg/CHNOSZ/inst/extdata/misc/LA19_test.csv (rev 0)
+++ pkg/CHNOSZ/inst/extdata/misc/LA19_test.csv 2024-12-28 05:43:20 UTC (rev 862)
@@ -0,0 +1,7 @@
+name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
+DMA_J,NA,C2H7N,aq,LA19,ST97,2019-05-30,HKF,J,58300,-69800,135,260.4,58.73,5.86,130.9,353.9,-94.038,184,12.78,-4.6548,0
+DMA_cal,NA,C2H7N,aq,LA19,ST97,2019-05-30,HKF,cal,13934,-16682.6,32.27,62.24,58.73,1.401,31.29,84.584,-22.476,43.98,3.054,-1.1125,0
+DMA_J_NA,NA,C2H7N,aq,LA19,ST97,2019-05-30,HKF,J,NA,-69800,135,NA,NA,5.86,130.9,353.9,-94.038,184,12.78,-4.6548,0
+DMA_cal_NA,NA,C2H7N,aq,LA19,ST97,2019-05-30,HKF,cal,NA,-16682.6,32.27,NA,NA,1.401,31.29,84.584,-22.476,43.98,3.054,-1.1125,0
+TMA_J,NA,C3H9N,aq,LA19,ST97,2019-05-30,HKF,J,91500,-74100,146,355,76,62.91,46.1,74.53,-27.97,318.3,14.95,-0.6904,0
+TMA_cal,NA,C3H9N,aq,LA19,ST97,2019-05-30,HKF,cal,21869,-17710.3,34.89,84.85,76,15.036,11.02,17.813,-6.685,76.08,3.573,-0.16501,0
Copied: pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv (from rev 861, pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv)
===================================================================
--- pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv (rev 0)
+++ pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv 2024-12-28 05:43:20 UTC (rev 862)
@@ -0,0 +1,421 @@
+"table","name","state","E_units","DCp","DV","DG"
+"OBIGT","CO3-2","aq","cal",,-1.04,
+"OBIGT","HPO4-2","aq","cal",,-1.02,
+"OBIGT","S2O3-2","aq","cal",,,939
+"OBIGT","BO2-","aq","cal",,-19.31,
+"OBIGT","Cu+2","aq","cal",3.62,,
+"OBIGT","NH3","aq","cal",2.75,,
+"OBIGT","SO2","aq","cal",11.1,,
+"OBIGT","LaSO4+","aq","cal",-6.02,,
+"OBIGT","CeNO3+2","aq","cal",,,874
+"OBIGT","NdF2+","aq","cal",16.64,6.19,
+"OBIGT","EuF+","aq","cal",4.11,-19.19,
+"OBIGT","EuF2","aq","cal",9.75,-40.4,
+"OBIGT","EuF3-","aq","cal",17.18,-64.45,
+"OBIGT","EuF4-2","aq","cal",26.07,-91.02,
+"OBIGT","EuCl+","aq","cal",-4.11,19.2,
+"OBIGT","EuCl2","aq","cal",-9.84,40.4,
+"OBIGT","EuCl3-","aq","cal",-17.19,64.47,
+"OBIGT","EuCl4-2","aq","cal",-26.15,91.04,
+"OBIGT","TbO+","aq","cal",,,-8907
+"OBIGT","TmCO3+","aq","cal",,,22940
+"OBIGT","CsCl","aq","cal",,,-1705
+"OBIGT","CsBr","aq","cal",,,533
+"OBIGT","CsI","aq","cal",,,-2127
+"OBIGT","Ag(CO3)-","aq","cal",,,-1034
+"OBIGT","Ag(CO3)2-3","aq","cal",,-1.56,
+"OBIGT","NaHSiO3","aq","cal",,,2595
+"OBIGT","CaCl+","aq","cal",,,-593
+"OBIGT","AgCl4-3","aq","cal",,-1.31,
+"OBIGT","AgNO3","aq","cal",,,1596
+"OBIGT","MnSO4","aq","cal",,,1203
+"OBIGT","BeCl+","aq","cal",,,-33235
+"OBIGT","BeCl2","aq","cal",,,-33228
+"OBIGT","AuCl4-3","aq","cal",,,117800
+"OBIGT","InCl+2","aq","cal",,,7342
+"OBIGT","BeF+","aq","cal",,,-33233
+"OBIGT","BeF2","aq","cal",,,-33220
+"OBIGT","BeF3-1","aq","cal",,,-33211
+"OBIGT","BeF4-2","aq","cal",,,-33199
+"OBIGT","InF+2","aq","cal",,,7347
+"OBIGT","CuCl4-2","aq","cal",,-1.07,
+"OBIGT","ReO4-","aq","cal",-1.26,,
+"OBIGT","WO4-2","aq","cal",,,19984
+"OBIGT","PO4-3","aq","cal",,-1.72,
+"OBIGT","UO2+2","aq","cal",-1.1,,
+"OBIGT","Th+4","aq","cal",,-1.14,
+"OBIGT","In+3","aq","cal",,,7335
+"OBIGT","P2O7-4","aq","cal",,-2.11,
+"OBIGT","HP2O7-3","aq","cal",,-1.42,
+"OBIGT","SO3-2","aq","cal",,-1.02,
+"OBIGT","S2O6-2","aq","cal",,,-607
+"OBIGT","S5O6-2","aq","cal",,,664
+"OBIGT","VO4-3","aq","cal",,-1.63,
+"OBIGT","H3VO4","aq","cal",,,-1195
+"OBIGT","Zr+4","aq","cal",,-1.18,
+"OBIGT","HMoO4-","aq","cal",,,-1197
+"OBIGT","Hf+4","aq","cal",,-1.18,
+"OBIGT","U+4","aq","cal",,-1.13,
+"OBIGT","Ce+4","aq","cal",,-1.13,
+"OBIGT","Pr+4","aq","cal",,-1.12,
+"OBIGT","Nd+4","aq","cal",,-1.12,
+"OBIGT","Pm+4","aq","cal",,-1.13,
+"OBIGT","Sm+4","aq","cal",,-1.14,
+"OBIGT","Eu+4","aq","cal",,-1.14,
+"OBIGT","Gd+4","aq","cal",,-1.16,
+"OBIGT","Tb+4","aq","cal",,-1.15,
+"OBIGT","Dy+4","aq","cal",,-1.15,
+"OBIGT","Ho+4","aq","cal",,-1.15,
+"OBIGT","Er+4","aq","cal",,-1.15,
+"OBIGT","Tm+4","aq","cal",,-1.16,
+"OBIGT","Yb+4","aq","cal",,-1.16,
+"OBIGT","Lu+4","aq","cal",,-1.17,
+"OBIGT","KOH","aq","cal",,,-6847
+"OBIGT","BeO2-2","aq","cal",,-1.17,
+"OBIGT","MgOH+","aq","cal",,,11632
+"OBIGT","TlOH","aq","cal",,,5739
+"OBIGT","MnO","aq","cal",,,-7264
+"OBIGT","MnO2-2","aq","cal",,-1.05,
+"OBIGT","HFeO2","aq","cal",,,-4600
+"OBIGT","FeO2-","aq","cal",,,-4641
+"OBIGT","CoO2-2","aq","cal",,-1.14,
+"OBIGT","NiO","aq","cal",,,-14906
+"OBIGT","NiO2-2","aq","cal",,-1.16,
+"OBIGT","CuO2-2","aq","cal",,-1.09,
+"OBIGT","HZrO2+","aq","cal",,,6616
+"OBIGT","HZrO3-","aq","cal",,,-8031
+"OBIGT","CdO2-2","aq","cal",,-1.08,
+"OBIGT","HHfO2+","aq","cal",,,6529
+"OBIGT","HHfO3-","aq","cal",,,-8029
+"OBIGT","RuCl4-2","aq","cal",,-1.09,
+"OBIGT","Ru(SO4)3-4","aq","cal",,-1.8,
+"OBIGT","RuCl5-2","aq","cal",,-1.49,
+"OBIGT","RuCl6-3","aq","cal",,-2.39,
+"OBIGT","Ru(SO4)3-3","aq","cal",,-1.3,
+"OBIGT","RuOH+2","aq","cal",,,648
+"OBIGT","RuO+","aq","cal",,,-2696
+"OBIGT","RhCl4-2","aq","cal",,-1.14,
+"OBIGT","Rh(SO4)3-4","aq","cal",,-1.82,
+"OBIGT","RhCl2+","aq","cal",,4.67,
+"OBIGT","Rh(SO4)3-3","aq","cal",,-1.33,
+"OBIGT","RhOH+2","aq","cal",,,789
+"OBIGT","RhO+","aq","cal",,,-2676
+"OBIGT","Ar","aq","cal",-1.24,-8.59,
+"OBIGT","Xe","aq","cal",2.8,,
+"OBIGT","CO2","aq","cal",-4.94,,
+"OBIGT","CF4","aq","cal",5.9,,-2329
+"OBIGT","AsH3","aq","cal",-2.67,,
+"OBIGT","AmOH+2","aq","cal",,,11642
+"OBIGT","AmO+","aq","cal",,,11636
+"OBIGT","HAmO2","aq","cal",,,23273
+"OBIGT","AmCO3+","aq","cal",,,-9689
+"OBIGT","Am(CO3)2-","aq","cal",,,69826
+"OBIGT","AmSO4+","aq","cal",,,46571
+"OBIGT","Am(SO4)2-","aq","cal",,,93130
+"OBIGT","RuCrO4+2","aq","cal",,,-4659
+"OBIGT","AgCl","aq","cal",,-1.88,
+"OBIGT","AgCl2-","aq","cal",1.65,,
+"OBIGT","AgCl3-2","aq","cal",,,-546
+"OBIGT","CuHS","aq","cal",7.35,-16.2,
+"OBIGT","ZnO2-2","aq","cal",,-1.17,
+"OBIGT","S3-","aq","cal",,,661
+"OBIGT","CoCl2(tet)","aq","cal",2.81,,
+"OBIGT","CoCl4-2","aq","cal",1.33,-1.19,
+"OBIGT","Fe(CO3)2-2","aq","cal",,,-4792
+"OBIGT","Zn(CO3)2-2","aq","cal",,,-4724
+"OBIGT","Cu(CO3)2-2","aq","cal",,,-4929
+"OBIGT","Pb(CO3)2-2","aq","cal",,,-6676
+"OBIGT","KCO3-","aq","cal",,,4996
+"OBIGT","RbCO3-","aq","cal",,,-533
+"OBIGT","MnHCO3+","aq","cal",,,945
+"OBIGT","KHCO3","aq","cal",,,3759
+"OBIGT","NbO3-","aq","cal",-1.51,,
+"OBIGT","TaO3-","aq","cal",-1.61,,
+"OBIGT","HTaO3F-","aq","cal",-1.15,-1.91,
+"OBIGT","UO2(CO3)3-4","aq","cal",,-1.98,
+"OBIGT","TaF7-2","aq","cal",-9.97,-4.13,
+"OBIGT","CH4","aq","cal",-2.61,,
+"OBIGT","hexane","aq","cal",1.43,3.21,
+"OBIGT","ethylene","aq","cal",6.12,-3.82,
+"OBIGT","propanol","aq","cal",-1.89,,
+"OBIGT","La(Ac)2+","aq","cal",,,-779
+"OBIGT","Sm(Ac)+2","aq","cal",,,-660
+"OBIGT","Sm(Ac)2+","aq","cal",,,-621
+"OBIGT","Ca(Ac)2","aq","cal",,,-1006
+"OBIGT","La(Ac)3","aq","cal",,,-564
+"OBIGT","Ce(Ac)+2","aq","cal",,,797
+"OBIGT","Ce(Ac)2+","aq","cal",,,567
+"OBIGT","urea","aq","cal",-23.26,23.32,
+"OBIGT","propanoic acid","aq","cal",1.42,,
+"OBIGT","formate","aq","cal",1.96,,
+"OBIGT","propanoate","aq","cal",1.68,,
+"OBIGT","n-decanoate","aq","cal",-1.93,,
+"OBIGT","oxalate-2","aq","cal",-3.19,,
+"OBIGT","Fe(For)+","aq","cal",,,587
+"OBIGT","Fe(For)2","aq","cal",,,639
+"OBIGT","Mg(But)2","aq","cal",,,-3347811
+"OBIGT","Yb(But)+2","aq","cal",,,665
+"OBIGT","Fe(Pent)2","aq","cal",,,532
+"OBIGT","BaHCO3+","aq","cal",,,-5800
+"OBIGT","Li(Mal)-","aq","cal",,-3.22,
+"OBIGT","Pb(Mal)","aq","cal",,1.16,
+"OBIGT","Pb(Succ)","aq","cal",,1.49,
+"OBIGT","Na(Oxal)-","aq","cal",,-3.14,
+"OBIGT","K(Oxal)-","aq","cal",,-2.75,
+"OBIGT","Fe(Oxal)+","aq","cal",,-2.19,
+"OBIGT","Na(Mal)-","aq","cal",,-3.11,
+"OBIGT","K(Mal)-","aq","cal",,-2.63,
+"OBIGT","La(Mal)+","aq","cal",,-1.92,
+"OBIGT","Gd(Mal)+","aq","cal",,-1.73,
+"OBIGT","Lu(Mal)+","aq","cal",,-2.25,
+"OBIGT","Yb(Mal)+","aq","cal",,-2.05,
+"OBIGT","Th(Mal)+2","aq","cal",-1.29,-4.79,
+"OBIGT","Ce(Mal)+","aq","cal",,-1.75,
+"OBIGT","Nd(Mal)+","aq","cal",4.52,,
+"OBIGT","Sm(Mal)+","aq","cal",,-1.77,
+"OBIGT","Pr(Mal)+","aq","cal",,-1.75,
+"OBIGT","Eu(Mal)+","aq","cal",,-1.87,
+"OBIGT","Tb(Mal)+","aq","cal",,-1.92,
+"OBIGT","Dy(Mal)+","aq","cal",,-1.89,
+"OBIGT","Tm(Mal)+","aq","cal",,-2.08,
+"OBIGT","Ho(Mal)+","aq","cal",,-2.08,
+"OBIGT","Er(Mal)+","aq","cal",,-2.11,
+"OBIGT","Sc(Mal)+","aq","cal",,-1.97,
+"OBIGT","Fe(Mal)+","aq","cal",,-1.97,
+"OBIGT","Na(Succ)-","aq","cal",,-2.82,
+"OBIGT","K(Succ)-","aq","cal",,-2.39,
+"OBIGT","Th(Succ)+2","aq","cal",-1.21,-4.47,
+"OBIGT","NH4(Oxal)-","aq","cal",,-2.62,
+"OBIGT","Yb(Oxal)+","aq","cal",,-2.02,
+"OBIGT","Ce(Oxal)+","aq","cal",,-1.8,
+"OBIGT","Nd(Oxal)+","aq","cal",,-1.8,
+"OBIGT","Eu(Oxal)+","aq","cal",,-1.89,
+"OBIGT","Gd(Oxal)+","aq","cal",,-1.8,
+"OBIGT","Ru(Oxal)+","aq","cal",,-2.41,
+"OBIGT","Pa(Oxal)+2","aq","cal",-1.25,-4.63,
+"OBIGT","Th(Oxal)+2","aq","cal",-1.27,-4.69,
+"OBIGT","U(Oxal)+2","aq","cal",-1.25,-4.63,
+"OBIGT","Y(Oxal)+","aq","cal",,-2.11,
+"OBIGT","La(Oxal)+","aq","cal",,-1.87,
+"OBIGT","Tb(Oxal)+","aq","cal",,-1.92,
+"OBIGT","Er(Oxal)+","aq","cal",,-2.05,
+"OBIGT","Lu(Oxal)+","aq","cal",,-2.19,
+"OBIGT","Cr(Oxal)+","aq","cal",,-2.58,
+"OBIGT","Ga(Oxal)+","aq","cal",,-2.66,
+"OBIGT","Sc(Oxal)+","aq","cal",,-2.13,
+"OBIGT","In(Oxal)+","aq","cal",,-2.19,
+"OBIGT","Sm(Oxal)+","aq","cal",,-1.84,
+"OBIGT","Cs(Mal)-","aq","cal",,-2.39,
+"OBIGT","NH4(Mal)-","aq","cal",,-2.54,
+"OBIGT","In(Mal)+","aq","cal",,-2.11,
+"OBIGT","Y(Mal)+","aq","cal",,-2.02,29999
+"OBIGT","La(Succ)+","aq","cal",,-1.52,
+"OBIGT","NH4(Succ)-","aq","cal",,-2.26,
+"OBIGT","Fe(Succ)+","aq","cal",,-1.92,
+"OBIGT","Sc(Succ)+","aq","cal",,-1.77,
+"OBIGT","Sm(Succ)+","aq","cal",,-1.48,
+"OBIGT","Er(Succ)+","aq","cal",,-1.68,
+"OBIGT","U(Succ)+2","aq","cal",-1.15,-4.27,
+"OBIGT","La(Glut)+","aq","cal",,-1.23,
+"OBIGT","Y(Glut)+","aq","cal",,-1.46,
+"OBIGT","Sc(Glut)+","aq","cal",,-1.5,
+"OBIGT","Th(Glut)+2","aq","cal",-1.09,-4.05,
+"OBIGT","Fe(Glut)+","aq","cal",,-1.05,
+"OBIGT","Sm(Glut)+","aq","cal",,-1.2,
+"OBIGT","Er(Glut)+","aq","cal",,-1.4,-4673
+"OBIGT","Ba(Adip)","aq","cal",,1.19,
+"OBIGT","Pb(Adip)","aq","cal",,1.25,
+"OBIGT","Sc(Adip)+","aq","cal",,-1.22,
+"OBIGT","Th(Adip)+2","aq","cal",-1.02,-3.76,
+"OBIGT","U(Adip)+2","aq","cal",-1,-3.71,
+"OBIGT","Li(Oxal)-","aq","cal",,-3.3,
+"OBIGT","Li(Succ)-","aq","cal",,-2.94,
+"OBIGT","Na(Glut)-","aq","cal",,-2.34,
+"OBIGT","K(Glut)-","aq","cal",,-2.05,
+"OBIGT","Li(Glut)-","aq","cal",,-2.66,
+"OBIGT","Na(Adip)-","aq","cal",,-2.05,
+"OBIGT","K(Adip)-","aq","cal",,-1.76,
+"OBIGT","Li(Adip)-","aq","cal",,-2.38,
+"OBIGT","cyclohexane","aq","cal",9.35,6.64,
+"OBIGT","benzene","aq","cal",,-1.14,
+"OBIGT","ethanethiol","aq","cal",,,753
+"OBIGT","n-butanethiol","aq","cal",2.19,,
+"OBIGT","guanine","aq","cal",-4.26,,
+"OBIGT","dHUMP-","aq","cal",-3.13,,
+"OBIGT","MgADP-","aq","cal",-1.01,,
+"OBIGT","HNicMP(ox)","aq","cal",,9.4,
+"OBIGT","ribose-5-phosphate","aq","cal",,7.48,
+"OBIGT","ribose-5-phosphate-2","aq","cal",1.53,,
+"OBIGT","H4NADP(red)","aq","cal",1.73,,
+"OBIGT","H3NADP(red)-","aq","cal",2.41,,
+"OBIGT","H2NADP(red)-2","aq","cal",1.28,,
+"OBIGT","HNADP(red)-3","aq","cal",2.09,,
+"OBIGT","NADP(red)-4","aq","cal",1.09,,
+"OBIGT","H3NADP(ox)","aq","cal",1.05,,
+"OBIGT","cysteinate","aq","cal",-1,,
+"OBIGT","glucose","aq","cal",1.11,,
+"OBIGT","methyldiethanolamine","aq","cal",1.61,,
+"OBIGT","diglycine+","aq","cal",-177.69,,
+"OBIGT","diglycine-","aq","cal",-49.22,,565
+"OBIGT","triglycine+","aq","cal",,1.75,
+"OBIGT","triglycine-","aq","cal",,1.78,
+"OBIGT","oleate","aq","J",,,39179
+"OBIGT","palmitoleate","aq","J",,,-242150
+"OBIGT","heptose","aq","J",,,-75027
+"OBIGT","N-acetylmuramic acid","aq","J",,,-38589
+"OBIGT","ethanolamine","aq","J",,,4598
+"OBIGT","alaninate","aq","cal",1.89,,
+"OBIGT","histidinate","aq","cal",2.52,,
+"OBIGT","isoleucinate","aq","cal",1.61,,
+"OBIGT","methionate","aq","cal",2.42,,
+"OBIGT","prolinate","aq","cal",1.73,,
+"OBIGT","serinate","aq","cal",2.92,,
+"OBIGT","threonate","aq","cal",1.97,,
+"OBIGT","tryptophanate","aq","cal",,,2998
+"OBIGT","valinate","aq","cal",2.06,,
+"OBIGT","methylaminium","aq","J",,3.1,
+"OBIGT","dimethylaminium","aq","J",,3.08,
+"OBIGT","trimethylaminium","aq","J",,3.17,
+"OBIGT","ethylaminium","aq","J",,2.94,
+"OBIGT","diethylaminium","aq","J",,3.02,
+"OBIGT","triethylaminium","aq","J",,3.11,
+"OBIGT","propylaminium","aq","J",,3.04,
+"OBIGT","dipropylaminium","aq","J",,3.06,
+"OBIGT","tripropylaminium","aq","J",,3.35,
+"OBIGT","butylaminium","aq","J",,3.12,
+"OBIGT","dibutylamine","aq","J",,-1.3,
+"OBIGT","dibutylaminium","aq","J",,3.16,
+"OBIGT","tributylaminium","aq","J",,3.67,
+"OBIGT","pentylaminium","aq","J",,3.24,
+"OBIGT","dipentylaminium","aq","J",,3.53,
+"OBIGT","tripentylaminium","aq","J",,4.05,
+"OBIGT","hexylaminium","aq","J",,3.29,
+"OBIGT","dihexylaminium","aq","J",,3.61,
+"OBIGT","trihexylaminium","aq","J",,4.18,
+"OBIGT","heptylaminium","aq","J",,3.4,
+"OBIGT","diheptylaminium","aq","J",,3.84,
+"OBIGT","triheptylaminium","aq","J",,4.52,
+"OBIGT","octylaminium","aq","J",,3.39,
+"OBIGT","dioctylaminium","aq","J",,3.79,
+"OBIGT","trioctylaminium","aq","J",,4.44,
+"OBIGT","benzylaminium","aq","J",,2.98,
+"OBIGT","dibenzylaminium","aq","J",,3.04,
+"OBIGT","tribenzylaminium","aq","J",,2.26,
+"OBIGT","hydromagnesite","cr","cal",,,-2569
+"OBIGT","jarosite","cr","cal",,,20697
+"OBIGT","natrojarosite","cr","cal",,,17554
+"OBIGT","realgar,alpha","cr","J",,,768
+"OBIGT","realgar,beta","cr","J",,,989
+"OBIGT","orpiment","cr","J",,,-1036
+"OBIGT","dawsonite","cr","J",,,19466
+"OBIGT","ferberite","cr","J",1.21,,
+"OBIGT","willemite","cr","J",-1.47,,
+"OBIGT","rutherfordine","cr","J",-14.37,,
+"OBIGT","octadecane","cr","cal",-2.63,,
+"OBIGT","nonadecane","cr","cal",-13.32,,
+"OBIGT","eicosane","cr","cal",-2.79,,
+"OBIGT","heneicosane","cr","cal",-8.61,,
+"OBIGT","docosane","cr","cal",-2.63,,
+"OBIGT","tricosane","cr","cal",-5.22,,
+"OBIGT","tetracosane","cr","cal",-2.02,,
+"OBIGT","pentacosane","cr","cal",-2.93,,
+"OBIGT","hexacosane","cr","cal",-1.29,,
+"OBIGT","heptacosane","cr","cal",-1.23,,
+"OBIGT","carbazole","cr","cal",-43.39,,
+"OBIGT","triphenylene","cr","cal",,,541
+"OBIGT","deoxyadenosine","cr","cal",,,-2977
+"OBIGT","ethylene","gas","cal",-4.59,,
+"OBIGT","3,5-dimethylphenol","gas","cal",,,628
+"OBIGT","nonacontane","liq","cal",,,635
+"OBIGT","2-methyloctane","liq","cal",10,,
+"OBIGT","5,6-dithiadecane","liq","cal",2,,
+"DEW","AlO2(SiO2)-","aq","cal",,,-897
+"DEW","BO(OH)","aq","cal",,,-1111
+"DEW","CaHCO3+","aq","cal",,,-2971
+"DEW","CaCl+","aq","cal",,,-593
+"DEW","CaCO3","aq","cal",,,661
+"DEW","Ce+4","aq","cal",,-1.13,
+"DEW","CO3-2","aq","cal",,-1.41,
+"DEW","FeHCOO+","aq","cal",,,-1082
+"DEW","FeCl+2","aq","cal",,,-4165
+"DEW","FeCl2+","aq","cal",,,-8614
+"DEW","FeCl3","aq","cal",,,-14671
+"DEW","FeCl4-","aq","cal",,,-21499
+"DEW","HCN","aq","cal",,,907
+"DEW","Hg2+2","aq","cal",,,9334
+"DEW","HPO4-2","aq","cal",,-1.02,
+"DEW","In+3","aq","cal",,,7335
+"DEW","KOH","aq","cal",,,-71448
+"DEW","MgHCO3+","aq","cal",,,686
+"DEW","MgOH+","aq","cal",,,11274
+"DEW","Mg(SiO2)(HCO3)+","aq","cal",,,1491
+"DEW","MgSO4","aq","cal",,,-3852
+"DEW","MnSO4","aq","cal",,,1203
+"DEW","NaHCO3","aq","cal",,,4657
+"DEW","OH-","aq","cal",,,730
+"DEW","PO4-3","aq","cal",,-1.72,
+"DEW","S2O3-2","aq","cal",,,939
+"DEW","S2O6-2","aq","cal",,,-607
+"DEW","S5O6-2","aq","cal",,,664
+"DEW","Si3O6","aq","cal",,,-21928
+"DEW","SO3-2","aq","cal",,-1.02,
+"DEW","U+4","aq","cal",,-1.13,
+"DEW","ZnCl3-","aq","cal",,,2264
+"SLOP98","Pd(SO4)3-4","aq","cal",,-1.8,
+"SLOP98","PtCl+","aq","cal",-3.52,1.25,
+"SLOP98","PtCl2","aq","cal",-7.11,2.29,
+"SLOP98","PtCl3-","aq","cal",-10.48,1.78,
+"SLOP98","PtCl4-2","aq","cal",-13.86,,
+"SLOP98","Pt(SO4)3-4","aq","cal",,-1.79,-2915
+"SLOP98","UO4-2","aq","cal",,-1.11,
+"SLOP98","HNbO3","aq","cal",,,-1244
+"SLOP98","ZnCl3-","aq","cal",,,2264
+"SLOP98","Zn(Ac)+","aq","cal",,,-4547
+"SLOP98","Zn(Ac)3-","aq","cal",,,-13968
+"SLOP98","AsO4-3","aq","cal",,-1.65,
+"SLOP98","Al+3","aq","cal",1.74,,
+"SLOP98","ZnO2-2","aq","cal",,-1.17,
+"SLOP98","Al(Mal)+","aq","cal",,-2.19,
+"SLOP98","Al(Oxal)+","aq","cal",,-2.62,
+"SLOP98","PuO2(Oxal)","aq","cal",,,2913
+"SLOP98","Pu(Oxal)+2","aq","cal",-1.2,-4.44,-1743
+"SLOP98","PuO2(Succ)","aq","cal",,,2912
+"SLOP98","Am(Oxal)+","aq","cal",,-1.8,3036
+"SLOP98","Cm(Oxal)+","aq","cal",,-1.8,3834
+"SLOP98","Np(Oxal)+2","aq","cal",-1.27,-4.69,2753
+"SLOP98","NpO2(Oxal)","aq","cal",,-1.94,2729
+"SLOP98","NpO2(Succ)","aq","cal",,-3.16,2728
+"SLOP98","NpO2(Glut)","aq","cal",,,2728
+"SLOP98","MgAsO4-","aq","cal",1.3,,
+"SLOP98","MnAsO4-","aq","cal",-1.45,,
+"SLOP98","AmCrO4+2","aq","cal",,,-4654
+"SLOP98","PdCl4-2","aq","cal",,-1.05,
+"SUPCRT92","almandine","cr","cal",4.43,,
+"SUPCRT92","antigorite","cr","cal",,,812
+"SUPCRT92","clinochlore,7A","cr","cal",,,666
+"SUPCRT92","daphnite,14A","cr","cal",,,-836
+"SUPCRT92","ferrosilite","cr","cal",,,694
+"SUPCRT92","ferrosilite","cr2","cal",,,694
+"SUPCRT92","glaucophane","cr","cal",-2.57,,
+"SUPCRT92","greenalite","cr","cal",,,142507
+"SUPCRT92","grunerite","cr","cal",9.72,,
+"SUPCRT92","halloysite","cr","cal",-1.6,,
+"GA","cadmium","cr","J",-22.72,,
+"GA","otavite","cr","J",,,677368
+"GA","GaOH+2","aq","J",9.07,,
+"GA","Ga(OH)4-","aq","J",-3.75,,
+"GA","GaSO4+","aq","cal",2.05,,
+"GA","Ga(SO4)2-","aq","cal",-19.44,-36.42,
+"GA","germanium","cr","J",17.63,,
+"GA","InCl+2","aq","cal",,,7343
+"GA","InCl2+","aq","cal",,,7350
+"GA","InCl3","aq","cal",,,7358
+"GA","InF+2","aq","cal",,,7346
+"GA","InF2+","aq","cal",,,7357
+"GA","InF3","aq","cal",,,7367
+"GA","InF4-","aq","cal",,,7378
+"GA","InSO4+","aq","cal",3.64,,7358
+"GA","In(SO4)2-","aq","cal",-19.05,-33.6,7380
+"GA","InHS+2","aq","cal",,,7362
+"GA","In(HS)2+","aq","cal",,,7389
+"Sandia","2-1-4 phase","cr","J",-4.39,,
Copied: pkg/CHNOSZ/inst/extdata/misc/RH98_Table15.csv (from rev 861, pkg/CHNOSZ/inst/extdata/adds/RH98_Table15.csv)
===================================================================
--- pkg/CHNOSZ/inst/extdata/misc/RH98_Table15.csv (rev 0)
+++ pkg/CHNOSZ/inst/extdata/misc/RH98_Table15.csv 2024-12-28 05:43:20 UTC (rev 862)
@@ -0,0 +1,17 @@
+compound,formula,state,[-CH3(even)],[-CH2-(even)],[>CH-(even)],[-CH(CH3)2],[>CHCH3],[-CH2-],[-CH3],[-CH3(odd)],[-CH2-(odd)],[>CH-(odd)],[>CH-],[(6)>CH2],[(6)>CHCH3],[(6)>C(CH3)2],[(trans)(6)(6)>CH-],[(trans)(6)(6)>CCH3-],[(6)>CH(CH2)6CH3],[(5)>CH2],[(trans)(6)(5)>CH-],[(trans)(6)(5)>CCH3-],[(5)>CH(CH2)5CH3],[(cis)(6)(5)>CH-],[(cis)(6)(5)>CCH3-],[(5)>CH(CH2)3CH3],[(6)(C)(C)=CH-],[(6)(CB)(C)=CH-],[(6)(C)(C)=CCH3-],[(6)(6)>CB=],[beta.(6)(C)(C)=CCH3-],[-CH2-(ether)],[(sat)-O-(sat)],[-CH2-(ester)],[(sat)-COO-(sat)]
+phytane,C20H42,cr,6,10,4,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
+phytane,C20H42,liq,,,,1,3,10,1,,,,,,,,,,,,,,,,,,,,,,,,,,
+squalene,C30H62,cr,8,16,6,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,
+squalene,C30H62,liq,,,,2,4,16,,,,,,,,,,,,,,,,,,,,,,,,,,,
+"2,6,10,14-tetramethyl-7-(3-methylpentyl)pentadecane",C25H52,cr,,,,,,,,8,11,6,,,,,,,,,,,,,,,,,,,,,,,
+"2,6,10,14-tetramethyl-7-(3-methylpentyl)pentadecane",C25H52,liq,,,,2,3,11,1,,,,1,,,,,,,,,,,,,,,,,,,,,,
+tricyclohexaprenane,C30H56,cr,1,,1,,,,,1,,1,,7,1,1,2,2,1,,,,,,,,,,,,,,,,
+tricyclohexaprenane,C30H56,liq,,,,,2,,,,,,,7,1,1,2,2,1,,,,,,,,,,,,,,,,
+17b(H)-pentakishomohopane,C35H62,cr,0.5,,0.5,,,,,0.5,,0.5,,9,,1,3,3,,2,1,1,1,,,,,,,,,,,,
+17b(H)-pentakishomohopane,C35H62,liq,,,,,1,,,,,,,9,,1,3,3,,2,1,1,1,,,,,,,,,,,,
+"5a(H),14b(H)-cholestane",C27H48,cr,1,,1,,,,,1,,1,,8,,,3,1,,2,,,,1,1,1,,,,,,,,,
+"5a(H),14b(H)-cholestane",C27H48,liq,,,,,2,,,,,,,8,,,3,1,,2,,,,1,1,1,,,,,,,,,
+"2,6-dimethylphenanthrene",C16H14,cr,,,,,,,,,,,,,,,,,,,,,,,,,2,6,2,4,,,,,
+"2,6-dimethylphenanthrene",C16H14,liq,,,,,,,,,,,,,,,,,,,,,,,,,2,6,,4,2,,,,
+"a,w-dioxypentadecane",C15H30O2,cr,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,15,2,,
+"a,w-dicarboxypentadecane",C17H30O4,cr,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,15,2
Copied: pkg/CHNOSZ/inst/extdata/misc/SK95.csv (from rev 861, pkg/CHNOSZ/inst/extdata/adds/SK95.csv)
===================================================================
--- pkg/CHNOSZ/inst/extdata/misc/SK95.csv (rev 0)
+++ pkg/CHNOSZ/inst/extdata/misc/SK95.csv 2024-12-28 05:43:20 UTC (rev 862)
@@ -0,0 +1,55 @@
+name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
+alanate,NA,C3H6NO2-,aq,SK95,CHNOSZ,2006-09-03,HKF,cal,-74660,-120910,30.25,17.8,61.88,10.6281,17.3648,0.6505,-3.4968,12.685,-4.1859,1.17,-1
+glycinate,NA,C2H4NO2-,aq,SK95,CHNOSZ,2006-09-03,HKF,cal,-75280,-112300,28.48,-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,CHNOSZ,2006-09-03,HKF,cal,-209240,-238629,32.785,59.3,32.6,6.2431,7.4595,2.8241,-3.0873,41.4246,9.0464,0.0543,1
+Ca(Gly)2,NA,Ca(C2H4NO2)2,aq,SK95,CHNOSZ,2006-09-03,HKF,cal,-285555,-347942,74.749,131,89,13.9371,26.2517,-4.5733,-3.8641,82.6597,23.6485,-0.03,0
+Mg(Gly)+,NA,Mg(C2H4NO2)+,aq,SK95,CHNOSZ,2006-09-03,HKF,cal,-188490,-225174,6.198,64.2,28.7,5.8466,6.4953,3.1944,-3.0474,48.0086,10.0502,0.4555,1
+Mg(Gly)2,NA,Mg(C2H4NO2)2,aq,SK95,CHNOSZ,2006-09-03,HKF,cal,-267874,-340003,39.956,140.6,84.7,13.3443,24.8034,-4.0028,-3.8043,88.2942,25.6069,-0.03,0
+Sr(Gly)+,NA,Sr(C2H4NO2)+,aq,SK95,CHNOSZ,2006-09-03,HKF,cal,-211334,-239307,40.925,53.6,33.3,6.3007,7.6019,2.7652,-3.0932,36.9719,7.8914,-0.0684,1
+Sr(Gly)2,NA,Sr(C2H4NO2)2,aq,SK95,CHNOSZ,2006-09-03,HKF,cal,-287199,-347420,85.401,119.9,89.8,14.0476,26.5176,-4.6704,-3.8751,76.1763,21.395,-0.03,0
+Ba(Gly)+,NA,Ba(C2H4NO2)+,aq,SK95,CHNOSZ,2006-09-03,HKF,cal,-211341,-235808,54.327,48.6,38.7,6.9656,9.2295,2.1164,-3.1604,32.1389,6.8602,-0.2709,1
+Ba(Gly)2,NA,Ba(C2H4NO2)2,aq,SK95,CHNOSZ,2006-09-03,HKF,cal,-287819,-343302,102.94,110.1,95.8,14.8647,28.514,-5.4575,-3.9577,70.3874,19.383,-0.03,0
+Mn(Gly)+,NA,Mn(C2H4NO2)+,aq,SK95,CHNOSZ,2006-09-03,HKF,cal,-134771,-165803,25,67,33.7,6.4299,7.9186,2.6372,-3.1063,47.0493,10.6185,0.1739,1
+Mn(Gly)2,NA,Mn(C2H4NO2)2,aq,SK95,CHNOSZ,2006-09-03,HKF,cal,-214101,-278847,64.561,146.1,90.2,14.1002,26.6481,-4.7253,-3.8805,91.4846,26.7157,-0.03,0
+Fe(Gly)+,NA,Fe(C2H4NO2)+,aq,SK95,CHNOSZ,2006-09-03,HKF,cal,-103038,-135251,20,58,28,5.6774,6.0837,3.3533,-3.0304,42.4593,8.7852,0.2482,1
[TRUNCATED]
To get the complete diff run:
svnlook diff /svnroot/chnosz -r 862
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