[CHNOSZ-commits] r219 - in pkg/CHNOSZ: . R data demo inst inst/extdata/OBIGT man tests/testthat vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Tue Sep 26 15:11:14 CEST 2017
Author: jedick
Date: 2017-09-26 15:11:14 +0200 (Tue, 26 Sep 2017)
New Revision: 219
Added:
pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/R/add.obigt.R
pkg/CHNOSZ/R/transfer.R
pkg/CHNOSZ/R/water.R
pkg/CHNOSZ/data/refs.csv
pkg/CHNOSZ/demo/activity_ratios.R
pkg/CHNOSZ/demo/adenine.R
pkg/CHNOSZ/inst/NEWS
pkg/CHNOSZ/man/add.obigt.Rd
pkg/CHNOSZ/man/transfer.Rd
pkg/CHNOSZ/tests/testthat/test-DEW.R
pkg/CHNOSZ/vignettes/eos-regress.Rmd
pkg/CHNOSZ/vignettes/obigt.Rmd
pkg/CHNOSZ/vignettes/obigt.bib
Log:
add aqueous species data from DEW spreadsheet
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2017-09-26 07:06:46 UTC (rev 218)
+++ pkg/CHNOSZ/DESCRIPTION 2017-09-26 13:11:14 UTC (rev 219)
@@ -1,6 +1,6 @@
Date: 2017-09-26
Package: CHNOSZ
-Version: 1.1.0-17
+Version: 1.1.0-18
Title: Thermodynamic Calculations for Geobiochemistry
Author: Jeffrey Dick
Maintainer: Jeffrey Dick <j3ffdick at gmail.com>
Modified: pkg/CHNOSZ/R/add.obigt.R
===================================================================
--- pkg/CHNOSZ/R/add.obigt.R 2017-09-26 07:06:46 UTC (rev 218)
+++ pkg/CHNOSZ/R/add.obigt.R 2017-09-26 13:11:14 UTC (rev 219)
@@ -97,19 +97,26 @@
return(ispecies)
}
-add.obigt <- function(file, force=TRUE, E.units="cal") {
+add.obigt <- function(file, species=NULL, force=TRUE, E.units="cal") {
# add/replace entries in thermo$obigt from values saved in a file
# only replace if force==TRUE
thermo <- get("thermo")
to1 <- thermo$obigt
id1 <- paste(to1$name,to1$state)
- # is the source the name of a species or a file?
- CHNOSZfile <- system.file("extdata/OBIGT/CHNOSZ_aq.csv", package="CHNOSZ")
- dat <- read.csv(CHNOSZfile, as.is=TRUE)
- idat <- match(file, dat$name)
- newdat <- dat[idat, ]
- if(!all(is.na(newdat))) to2 <- newdat # a species
- else to2 <- read.csv(file,as.is=TRUE) # a file
+ # we match system files with the file suffixes removed (e.g. "CHNOSZ_aq" or "DEW_aq")
+ sysfiles <- dir(system.file("extdata/OBIGT/", package="CHNOSZ"))
+ sysnosuffix <- sapply(strsplit(sysfiles, "\\."), "[", 1)
+ isys <- match(file, sysnosuffix)
+ if(!is.na(isys)) file <- system.file(paste0("extdata/OBIGT/", sysfiles[isys]), package="CHNOSZ")
+ # read data from the file
+ to2 <- read.csv(file, as.is=TRUE)
+ # load only selected species if requested
+ if(!is.null(species)) {
+ idat <- match(species, to2$name)
+ ina <- is.na(idat)
+ if(!any(ina)) to2 <- to2[idat, ]
+ else stop(paste("file", file, "doesn't have", paste(species[ina], collapse=", ")))
+ }
id2 <- paste(to2$name,to2$state)
# check if the data is compatible with thermo$obigt
tr <- try(rbind(to1,to2),silent=TRUE)
Modified: pkg/CHNOSZ/R/transfer.R
===================================================================
--- pkg/CHNOSZ/R/transfer.R 2017-09-26 07:06:46 UTC (rev 218)
+++ pkg/CHNOSZ/R/transfer.R 2017-09-26 13:11:14 UTC (rev 219)
@@ -807,7 +807,7 @@
# setup conditions for feldspar reaction
basis(delete=TRUE)
# make pseudo-H4SiO4 available
- add.obigt("pseudo-H4SiO4")
+ add.obigt("CHNOSZ_aq", "pseudo-H4SiO4")
basis(c('Al+3','pseudo-H4SiO4','K+','H2O','H+','O2'))
# some of SLS94's initial conditions
basis(c('K+','H4SiO4'),c(-6,-6))
Modified: pkg/CHNOSZ/R/water.R
===================================================================
--- pkg/CHNOSZ/R/water.R 2017-09-26 07:06:46 UTC (rev 218)
+++ pkg/CHNOSZ/R/water.R 2017-09-26 13:11:14 UTC (rev 219)
@@ -352,6 +352,10 @@
if(sum(iPrTr)==sum(ilow)) message(paste("water.DEW: using SUPCRT calculations for Pr,Tr"))
if(sum(iPrTr)==0) message(paste("water.DEW: using SUPCRT calculations for", sum(ilow), "low-T or low-P condition(s)"))
if(sum(ilow) > sum(iPrTr)) message(paste("water.DEW: using SUPCRT calculations for Pr,Tr and", sum(ilow)-1, "other low-T or low-P condition(s)"))
+ # however, we also have this:
+ # epsilon(Pr,Tr) from SUPCRT: 78.24514
+ # epsilon(Pr,Tr) in DEW spreadsheet: 78.47
+ if("epsilon" %in% property) out$epsilon[iPrTr] <- 78.47
}
out
}
Modified: pkg/CHNOSZ/data/refs.csv
===================================================================
--- pkg/CHNOSZ/data/refs.csv 2017-09-26 07:06:46 UTC (rev 218)
+++ pkg/CHNOSZ/data/refs.csv 2017-09-26 13:11:14 UTC (rev 219)
@@ -116,3 +116,4 @@
CHNOSZ.7,"J. M. Dick",2017,"CHNOSZ package documentation","charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by @PSK99",http://chnosz.net
CHNOSZ.8,"J. M. Dick",2017,"CHNOSZ package documentation","Incorrect values of HKF a<sub>1</sub>--a<sub>4</sub> parameters for [-CH2NH2] were printed in Table 6 of @DLH06; corrected values are used here.",http://chnosz.net
LCT17,"A. R. Lowe, J. S. Cox and P. R. Tremaine",2017,"J. Chem. Thermodynamics 112, 129-145","adenine Cp and V",https://doi.org/10.1016/j.jct.2017.04.005
+DEW17,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) model","data from Aqueous Species Table in spreadsheet",http://www.dewcommunity.org
Modified: pkg/CHNOSZ/demo/activity_ratios.R
===================================================================
--- pkg/CHNOSZ/demo/activity_ratios.R 2017-09-26 07:06:46 UTC (rev 218)
+++ pkg/CHNOSZ/demo/activity_ratios.R 2017-09-26 13:11:14 UTC (rev 219)
@@ -11,7 +11,7 @@
## Garrels and Christ, p. 361 (http://www.worldcat.org/oclc/517586)
## https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/html/final-75.html
# make the pseudospecies H4SiO4 available for use as a basis species
-add.obigt("pseudo-H4SiO4")
+add.obigt("CHNOSZ_aq", "pseudo-H4SiO4")
basis(c("Al+3", "pseudo-H4SiO4", "K+", "H2O", "H+", "O2"))
species(c("gibbsite", "muscovite", "kaolinite", "pyrophyllite", "k-feldspar"))
a <- affinity(H4SiO4 = c(-6, -2, res), `K+` = c(-3, 6, res))
Modified: pkg/CHNOSZ/demo/adenine.R
===================================================================
--- pkg/CHNOSZ/demo/adenine.R 2017-09-26 07:06:46 UTC (rev 218)
+++ pkg/CHNOSZ/demo/adenine.R 2017-09-26 13:11:14 UTC (rev 219)
@@ -106,7 +106,7 @@
lines(TK, Vfun(73.9, -917.0, -7930.3, TK), lty = 2)
# load HKF coefficients for adenine reported by LCT17
# note that the Cp coefficients here are very close to those regressed above!
-add.obigt("adenine")
+add.obigt("CHNOSZ_aq", "adenine")
LCT17 <- subcrt("adenine", T = TK)$out$adenine
lines(TK, LCT17$V, lwd = 2, col = "royalblue")
legend("bottomright", lty = c(3, 2, 1), lwd = c(1, 1, 2), col = c("black", "black", "royalblue"), bty = "n",
Modified: pkg/CHNOSZ/inst/NEWS
===================================================================
--- pkg/CHNOSZ/inst/NEWS 2017-09-26 07:06:46 UTC (rev 218)
+++ pkg/CHNOSZ/inst/NEWS 2017-09-26 13:11:14 UTC (rev 219)
@@ -1,4 +1,4 @@
-CHANGES IN CHNOSZ 1.1.0-17 (2017-09-26)
+CHANGES IN CHNOSZ 1.1.0-18 (2017-09-26)
---------------------------------------
MAJOR CHANGES:
@@ -17,15 +17,20 @@
DATABASE UPDATES:
+- Add DEW_aq.csv with aqueous species data from the DEW spreadsheet
+ (May 2017 version).
+
+- In add.obigt(), using 'file' without a file suffix now can be used to
+ locate corresponding files (such as CHNOSZ_aq.csv or DEW_aq.csv) in
+ the extdata/OBIGT package directory.
+
+- add.obigt() gets new argument 'species' for selecting species to add.
+
- Data file CHNOSZ_aq.csv is no longer added to the database by default.
It is now intended to hold provisional updates. Updated heat capacity
and volume HKF parameters for adenine (Lowe et al., 2017) have been
added to this file.
-- Modify add.obigt() to search for species from CHNOSZ_aq.csv to add to
- the current database. If the species is not found, add.obigt() treats
- the argument as a file name, as before.
-
- Remove H2O(gas) from the database (taken from SUPCRT92), as it gives
inconsistent results for metastable steam (Zavarin et al., 2016,
LLNL-TR-701407, doi: 10.2172/1325873).
Added: pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv (rev 0)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv 2017-09-26 13:11:14 UTC (rev 219)
@@ -0,0 +1,218 @@
+name,abbrv,formula,state,ref1,ref2,date,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
+acetate,ACETATE,CH3COO-,aq,DEW17,NA,26.Sep.17,-88270,-116180,20.6,6.3117426074730005,40.54909511567521,10.018,2.809,6.72,-2.8941,26.3,-3.86,1.3182,-1
+"acetic acid",ACETIC-ACID,CH3COOH,aq,DEW17,NA,26.Sep.17,-94760,-116100,42.7,40.25575770942072,51.56505119175234,11.5,5.5,1.67,-2.87,44.9,-2.63,-0.076,0
+Ag+,Ag(+),Ag+,aq,DEW17,NA,26.Sep.17,18427,25275,17.54,7.899675145066272,-0.8000779183186488,2.0464198451385798,-4.387713541216656,7.018168800653471,-2.5976119222061036,12.786273506979494,-1.4254361729500007,0.216,1
+AgCl,AgCl(0),AgCl,aq,DEW17,NA,26.Sep.17,-17450,-18270,34.1,6.700093692683566,27,6.745843118168457,2.1395755891092776,3.044086894026221,-2.867450054853778,9.743184747784344,-1.6697909148003578,-0.038,0
+AgCl2-,AgCl2(-),AgCl2-,aq,DEW17,NA,26.Sep.17,-51560,-61130,47,7.699895914602958,53,12.253325472403718,7.383245132546093,-1.3526803252190707,-3.0842233537794557,19.12646661571935,-1.4661312021953776,0.9169,-1
+Al+3,Al(+3),Al+3,aq,DEW17,NA,26.Sep.17,-115609,-126834,-77.7,-31.041644667421664,-44.399906639446655,-3.3802,-17.0071,14.5185,-2.0758,10.7,-8.06,2.753,3
+AlO2-,AlO2(-),AlO2-,aq,DEW17,NA,26.Sep.17,-198693,-222125,-7.22,-9.545923627939738,10.000024777758352,4.298,2.4976,-1.8258,-2.8823,19.1,-6.2,1.7418,-1
+argon,Ar(0),Ar,aq,DEW17,NA,26.Sep.17,3900,-2870,14.3,53.345033192928895,31.709837012547897,6.0003,6.8698,3.0499,-3.063,35.6471,7.316,-0.3073,0
+Au+,Au(+),Au+,aq,DEW17,NA,26.Sep.17,39000,47580,24.5,0.6002074730847566,11.100324833471493,3.3303289051148655,0.42332752242294425,5.604414972054319,-2.7965003597769647,8.176673476970763,-2.9123377377326354,0.18,1
+Au+3,Au(+3),Au+3,aq,DEW17,NA,26.Sep.17,103600,96930,-57.9,-36.1998871338686,-41.300343488716095,-8.030924430948104,-2.3071217010082825,13.798337217155645,-2.6836235888803177,7.572434564298444,-10.408517009169033,2.4554,3
+B(OH)3,B(OH)3(0),B(OH)3,aq,DEW17,NA,26.Sep.17,-231540,-256820,37,12.000022758025896,39.21994165443961,7.0643,8.8547,3.5844,-3.1451,11.3568,-0.5902,-0.2,0
+Ba+2,Ba(+2),Ba+2,aq,DEW17,NA,26.Sep.17,-134030,-128500,2.3,-12.285380588877757,-12.59984116521212,1.1011430678496485,-8.76086780668558,8.149073569390548,-2.416825724871618,8.041256824073457,-5.537132025954399,0.985,2
+BaCl+,BaCl(+),BaCl+,aq,DEW17,NA,26.Sep.17,-164730,-165770,22.5,6.179558063057579,16.8,4.88510260729963,0.3679660373185725,4.529564714108292,-2.79421171598275,11.74685523578722,-1.7758240225551714,0.2126,1
+Be+2,Be(+2),Be+2,aq,DEW17,NA,26.Sep.17,-83500,-91500,-55.7,-1.3003396389719626,-25.400190859694312,-1.4186786930078727,-9.479067548613203,9.978610117542088,-2.3871353475403305,22.915360910580247,-3.299479184458589,1.9007,2
+benzene,BENZENE,C6H6,aq,DEW17,NA,26.Sep.17,32000,12230,35.7,89.11776918942088,83,17.519916303739855,12.39756204974582,-5.557137540881264,-3.291515215136492,66.9,9.8,-0.25,0
+BO(OH),BO(OH)(0),BO(OH),aq,DEW17,NA,26.Sep.17,-174854,-188505,24,3.757736459774607,20.488458792536274,5.54,1.38,3.1,-2.84,25,-10,0.1,0
+BO2-,BO2(-),BO2-,aq,DEW17,NA,26.Sep.17,-162240,-184600,-8.9,-9.000033056281316,-16.018319311958425,-0.855,-2.596,3.7,-2.6717,17.102,-4.8679,1.7595,-1
+Br-,Br(-),Br-,aq,DEW17,NA,26.Sep.17,-24870,-29040,19.8,-30.407766248397515,24.85246395657062,5.269,6.594,4.745,-3.143,-3.8,-6.811,1.3858,-1
+Ca(HCO3)+,Ca(HCO3)(+),Ca(HCO3)+,aq,DEW17,NA,26.Sep.17,-273830,-294350,16,90.94853456234937,37.50871386743425,9.14,4.42,1.13,-2.96,65.9,15.5,0.7,1
+CaOH+,Ca(OH)(+),Ca(OH)+,aq,DEW17,NA,26.Sep.17,-171300,-179600,6.7,1.4,1.9,2.1050517913542492,-2.278918120479812,6.7489519965723215,-2.6847895248993647,11.12918151021965,-2.74942,0.4496,1
+Ca+2,Ca(+2),Ca+2,aq,DEW17,NA,26.Sep.17,-132120,-129800,-13.5,-7.513478731136796,-18.449315077694575,-0.245,-7.252,5,-2.48,9,-2.52,1.2366,2
+CaCl+,CaCl(+),CaCl+,aq,DEW17,NA,26.Sep.17,-163100,-168607,4.5,17.5,11.3,3.939211612006476,-0.5326160225795666,5.284694236745089,-2.756981653626561,20.72968360566745,0.5301499999999999,0.4675,1
+CaCl2,CaCl(0),CaCl,aq,DEW17,NA,26.Sep.17,-194000,-211060,6,29.77012863318628,33.3,7.969366118168457,3.304490858580944,2.067316480180823,-2.9156076520937364,23.263647180987192,3.0295752025800455,-0.038,0
+CaCO3,CaCO3(0),CaCO3,aq,DEW17,NA,26.Sep.17,-262750,-287390,0,14.008552359275946,21.525709302158447,6.66,2.05,3.12,-2.86,32.8,-0.18,2,0
+CaSO4,CaSO4(0),CaSO4,aq,DEW17,NA,26.Sep.17,-312930,-345900,5,-25,4.7,2.414960118168458,-1.9838546504491816,6.501544073193317,-2.696987448750431,-8.835024041508422,-8.127099999999999,-0.038,0
+Cd+2,Cd(+2),Cd+2,aq,DEW17,NA,26.Sep.17,-18560,-18140,-17.4,-3.500030167874865,-15.599943640757889,0.5419606077974259,-8.920246023327099,8.555072423612161,-2.410237029395658,15.65721088274055,-3.74755614519611,1.2528,2
+Ce+3,Ce(+3),Ce+3,aq,DEW17,NA,26.Sep.17,-161600,-167400,-49,-38.599563947535216,-39.79980594873031,-7.686643317464659,-2.5596461715657464,13.586357131225821,-2.673184227267472,4.044360143116442,-10.897331176112925,2.2251,3
+Ce+4,Ce(+4),Ce+4,aq,DEW17,NA,26.Sep.17,-121300,-137700,-100.1,0.09973011207567595,-53.30007092616955,-15.635482300040994,11.306940591965624,17.609991264460692,-3.2464289240718593,40.27937588970623,-3.014284976170185,3.6964,4
+Cl-,Cl(-),Cl-,aq,DEW17,NA,26.Sep.17,-31379,-39933,13.56,-29.425295754984795,17.785995151106043,4.032,4.801,5.563,-2.847,-4.4,-5.714,1.456,-1
+CN-,CN(-),CN-,aq,DEW17,NA,26.Sep.17,41200,36000,22.5,-32.70046655780093,24.199865062568378,5.052244434936199,6.875658595031929,3.708358040378629,-3.0632397263186197,-1.113327194807482,-9.695685037824049,1.29,-1
+CO,CO(0),CO,aq,DEW17,NA,26.Sep.17,-28682,-28910,24.53,64.5,33.8,7.906506247357421,3.2446420258701605,2.1174991592365995,-2.913133501349473,40.54501195995606,10.10405,-0.3715,0
+Co+2,Co(+2),Co+2,aq,DEW17,NA,26.Sep.17,-13000,-13900,-27,-7.800441133098211,-24.400262614870208,-1.4298594692983486,-9.482254294108897,9.986728008727031,-2.3870036074815384,15.20150131799256,-4.623549858812106,1.4769,2
+Co+3,Co(+3),Co+3,aq,DEW17,NA,26.Sep.17,32000,22000,-73,-32.299640445473095,-43.89984562336694,-8.754534325725379,-1.7763658784773348,14.243876869687082,-2.705565034583747,12.249871487567614,-9.61403675874287,2.715,3
+CO2,CO2(0),CO2,aq,DEW17,NA,26.Sep.17,-92250,-98900,28.1,52.05120402614651,32.78300943659692,7.79,3.14,2.21,-2.91,37,6.5,-0.2,0
+CO3-2,CO3(-2),CO3-2,aq,DEW17,NA,26.Sep.17,-126191,-161385,-12.95,-65.02100108045077,-5.0091954600039585,5.8,5,-2,-10.8,18,-20,4.6,-2
+Cr+2,Cr(+2),Cr+2,aq,DEW17,NA,26.Sep.17,-39400,-39000,-24.2,-7.3,-22.3,-0.9561498835242832,-9.347237560966711,9.642787411877661,-2.3925851992296363,15.050732020468352,-4.52161,1.4287,2
+Cr+3,Cr(+3),Cr+3,aq,DEW17,NA,26.Sep.17,-49300,-60000,-77,-22.900060703070334,-39.999995068836505,-7.290451235184632,-2.8502464743373253,13.342414526310122,-2.661170810750895,17.991689300070114,-7.699342365215427,2.7403,3
+Cr2O7-2,Cr2O7(-2),Cr2O7-2,aq,DEW17,NA,26.Sep.17,-311000,-356200,62.6,-20.399744267722458,73.00020077837624,16.7843789431994,11.697257517211119,-4.969938826959343,-3.2625646257615077,15.08185350063948,-7.190027907335065,2.2654,-2
+CrO4-2,CrO4(-2),CrO4-2,aq,DEW17,NA,26.Sep.17,-174800,-210930,13.8,-62.600318105300204,19.799937438243095,10.03925109993335,-6.21332774584448,1.6594894368767825,-2.522141030986789,-2.8604244722521557,-15.78628479804965,3.0024,-2
+Cs+,Cs(+),Cs+,aq,DEW17,NA,26.Sep.17,-69710,-61670,31.75,-6.283444280073287,21.42014114294158,6.1475,-0.1309,4.2094,-2.7736,6.27,-5.736,0.0974,1
+Cu+,Cu(+),Cu+,aq,DEW17,NA,26.Sep.17,11950,17132,9.7,13.700250288318903,-8.000033877482512,1.295758744876561,-7.200577388679622,7.844746038526902,-2.4813281307519843,17.283016717042933,-0.24385901626943962,0.3351,1
+Cu+2,Cu(+2),Cu+2,aq,DEW17,NA,26.Sep.17,15675,15700,-23.2,-2.2273462491589466,-24.600086775300493,-1.4776374260572296,-9.495871970068004,10.021417572665333,-2.386440652757389,18.467678426493023,-3.4883104309536774,1.4769,2
+diglycine,DIGLYCINE,C4H8O3N2,aq,DEW17,NA,26.Sep.17,-119100,0,74.3,27.8649914537408,76.3064512488193,15.81,10.77,-4.19,-3.22,41.1,-11.5,-1.1,0
+diketopiperazine,DKP,C4H6O2N2,aq,DEW17,NA,26.Sep.17,-62500,0,63,17.00013637609762,76.73000327590049,16.196600256286548,11.137633899629105,-4.500699727027939,-3.2394297854106675,11.797857332676108,0.4283277798110845,-0.4702,0
+Dy+3,Dy(+3),Dy+3,aq,DEW17,NA,26.Sep.17,-158700,-166500,-55.2,-31.700048076381538,-40.70010923657932,-7.878676581143303,-2.4187929666100163,13.70459547234221,-2.679007098760342,9.50759957967865,-9.491899793158918,2.3792,3
+Er+3,Er(+3),Er+3,aq,DEW17,NA,26.Sep.17,-159900,-168500,-58.3,-34.29992174981187,-42.99995399411086,-8.698992838271423,-1.8171046357427942,14.209678974937539,-2.703880894358393,8.281487930225236,-10.021494060436678,2.4115,3
+ethane,ETHANE,C2H6,aq,DEW17,NA,26.Sep.17,-3886,-24650,26.81,88.30004357594541,51.2000166666145,11.269215394096722,6.446274714286046,-0.5670395089390556,-3.045488996688585,54.175461641264434,14.952118876420077,-0.406,0
+ethanol,ETHANOL,C2H5OH,aq,DEW17,NA,26.Sep.17,-43330,-68650,35.9,62.200391658706195,55.080070558532036,9.2333,9.9581,12.1445,-3.1906,60.0175,0.1507,-0.2037,0
+ethylene,ETHYLENE,C2H4,aq,DEW17,NA,26.Sep.17,19450,8570,28.6,66.9,46,10.305367016637419,5.528595445193565,0.20242586158126663,-3.007552135704302,42.51814924024953,10.592929999999999,-0.31,0
+Eu+2,Eu(+2),Eu+2,aq,DEW17,NA,26.Sep.17,-129200,-126150,-2.4,-11.400146749647535,-15.300001424806071,0.5192521744099288,-8.926718382305747,8.571560061539193,-2.4099694620754804,9.554123313149256,-5.356809892903203,1.0929,2
+Eu+3,Eu(+3),Eu+3,aq,DEW17,NA,26.Sep.17,-137300,-144700,-53,-36.59975520569644,-41.29980995420578,-8.157849885693409,-2.2140239910133177,13.876487506991058,-2.6874722482115097,6.054739312206685,-10.489970135400364,2.3161,3
+F-,F(-),F-,aq,DEW17,NA,26.Sep.17,-67340,-80150,-3.15,-27.21968599912077,-1.3198710849504034,0.687,1.3588,7.6033,-2.8352,4.46,-7.488,1.787,-1
+Fe(Ac)+,Fe(CH3COO)(+),Fe(CH3COO)+,aq,DEW17,NA,26.Sep.17,-111900,-139060,-1.5,81.19980139672762,25.2,6.690581294269364,2.0869608507848545,3.088203853494724,-2.865274961571446,59.057600925593384,13.505799544513415,0.5756,1
+Fe(Ac)2,Fe(CH3COO)2(0),Fe(CH3COO)2,aq,DEW17,NA,26.Sep.17,-201800,-259100,11.53,184.20004838492494,66.9,14.494822118168457,9.517372295763206,-3.142125726994724,-3.172448170706851,113.7690986877032,34.48694985600921,-0.038,0
+FeOH+,FeOH(+),FeOH+,aq,DEW17,NA,26.Sep.17,-65850,0,-10,15,2,2.246084465553441,-2.1446410242020466,6.6363619238534035,-2.6903405400594878,21.435441953615925,0.020899999999999697,0.70314,1
+Fe+2,Fe(+2),Fe+2,aq,DEW17,NA,26.Sep.17,-21870,,-25.3,-7.900242440079866,-22.20011111143649,-0.9153184420494909,-9.335599781189881,9.613141420382455,-2.3930663050456107,14.963361318190007,-4.643879385044269,1.4574,2
+Fe+3,Fe(+3),Fe+3,aq,DEW17,NA,26.Sep.17,-4120,-11850,-66.3,-18.599884012846992,-36.99998851209885,-6.327140520893089,-3.556818861208916,12.749286759507843,-2.6319611082776238,19.046095840228187,-6.823396373416932,2.5812,3
+FeCl+,FeCl(+),FeCl+,aq,DEW17,NA,26.Sep.17,-53030,-61260,-10.06,20.570040893148047,5.8,2.9827202459639257,-1.4432906869878268,6.048286312618566,-2.7193343629999234,24.673664783875186,1.1555173299342565,0.7003,1
+FeCl+2,FeCl(++),FeCl+2,aq,DEW17,NA,26.Sep.17,-37573,-50875,-28.7,3.3,-19,-1.4536895006499702,-5.667192857575118,9.589988253806323,-2.544718247267845,21.851066422210806,-2.3623900000000004,1.4925328000000002,2
+FeCl2,FeCl2(0),FeCl2,aq,DEW17,NA,26.Sep.17,-73480,-78490,43,28.140072095850797,28.4,7.017737118168457,2.3984456489918737,2.827026802060576,-2.878151743129324,22.308333578997438,2.6975326859248074,-0.038,0
+FeCl2+,FeCl2(+),FeCl2+,aq,DEW17,NA,26.Sep.17,-69429,-91824,-2,5.1,8,3.353766705157168,-1.0900176500301157,5.752070219008506,-2.7339386703477553,14.527523038067901,-1.9957300000000002,0.5831,1
+FeCl3,FeCl3(0),FeCl3,aq,DEW17,NA,26.Sep.17,-99307,-134400,18,-28,37.4,8.927750435512179,4.2169678004086695,1.3022132117708338,-2.9533294488688946,-7.4792707212502485,-8.738199999999999,0.3,0
+FeCl4-,FeCl4(-),FeCl4-,aq,DEW17,NA,26.Sep.17,-127917,-180057,26,-95.9,55.8,12.950315210745682,8.046848504824029,-1.9091054640732654,-3.1116567171894256,-38.64687843457357,-22.56943,1.2363,-1
+FeO,FeO(0),FeO,aq,DEW17,NA,26.Sep.17,-50720,,-10,0,3,2.246926435512177,-2.1438393852779156,6.635689757212449,-2.6903736798126108,8.930455103006798,-3.0346,0.3,0
+formate,FORMATE,HCOO-,aq,DEW17,NA,26.Sep.17,-83862,-101680,21.7,-20.177464600379487,26.159971565219035,5.268366909492395,7.6836443146635105,3.4705805840890083,-3.0966418559681896,17,-12.4,1.3003,-1
+"formic acid",FORMIC-ACID,HCOOH,aq,DEW17,NA,26.Sep.17,-88982,-101680,38.9,19.024124873651285,34.69001430971288,8.092450502078368,3.4216794020330656,1.9690549970623223,-2.920452226480047,22.1924,-3.1196,-0.3442,0
+Ga+3,Ga(+3),Ga+3,aq,DEW17,NA,26.Sep.17,-38000,-50600,-79,-30.799816226244204,-44.900021278327145,-9.112600703984713,-1.513730145487252,14.464344791566415,-2.7164223957855573,13.244942645072129,-9.308522565285944,2.7276,3
+Gd+3,Gd(+3),Gd+3,aq,DEW17,NA,26.Sep.17,-158600,-164200,-49.2,-35.899991514322814,-40.400091694714845,-7.815913141749289,-2.4648289055059194,13.665950891634948,-2.6771039730463855,6.560657450392803,-10.347428271467557,2.3265,3
+glutamate,GLUTAMATE,C5H8NO4-,aq,DEW17,NA,26.Sep.17,-167258,0,44.4,11.10918772896642,79.70753937846106,17.46,12.34,-5.51,-3.29,50,-14.8,0.9569,-1
+"glutamic acid",GLUTAMIC,C5H9NO4,aq,DEW17,NA,26.Sep.17,-173050,-234820,61.2,44.01507190291219,90.15500775236377,19.3,13.3,-4.4,-3.33,69.2,-9.22,0.7,0
+glutamine,GLUTAMINE,C5H10N2O3,aq,DEW17,NA,26.Sep.17,-126280,-191860,62.41,43.77577245414305,93.7168584488672,19.807488940661806,14.575558127282536,-7.383366611579294,-3.38155357298186,33.4802157500622,5.882524848908939,0.18,0
+glutarate,GLUTARATE-,C5H7O4-,aq,DEW17,NA,26.Sep.17,-170860,-223570,52.9,20.108795607973,85.90905948244925,18.601904638621573,13.427722277787266,-6.420917129526789,-3.3341020389637257,25.578904363180413,1.0615616653441,0.8279,-1
+"glutaric acid",GLUTARIC-ACID,C5H8O4,aq,DEW17,NA,26.Sep.17,-176780,-223440,73.2,64.10525776551087,99.0911049024688,20.716918004604405,15.44142481151167,-8.10938762070644,-3.417348501707892,42.81495338248388,10.023641006834563,-0.1,0
+glycine,GLYCINE,C2H5NO2,aq,DEW17,NA,26.Sep.17,-90950,-124780,39.3,9.49422936701518,43.290761466275875,10.8,1.3,7.6,-3.5,28,-8.2,0.2,0
+glycolate,GLYCOLATE,C2H3O3-,aq,DEW17,NA,26.Sep.17,-121170,-154700,26.2,6.499727439000832,39.84996109167508,6.7382147870914615,13.19329654085941,1.8518815074471107,-3.3244108789991285,21.338956192235514,-1.7106055206755306,1.2334,-1
+"glycolic acid",GLYCOLIC-ACID,C2H4O3,aq,DEW17,NA,26.Sep.17,-126400,-154890,43.1,45.50047069862751,51.75011333088785,11.426077661344983,6.59562315344203,-0.6922667598340677,-3.0516630611632936,30.05317260633247,6.233845881310423,-0.3017,0
+succinate,H-SUCCINATE,C4H504-,aq,DEW17,NA,26.Sep.17,-172060,-217350,45.2,9.2999823093372,69.99007711388036,15.566254786236048,10.53748248187552,-3.997478450724362,-3.2146195258007344,20.319411396387665,-1.1401936035880127,0.9446,-1
+H+,H(+),H+,aq,DEW17,NA,26.Sep.17,0,0,0,0,0,0,0,0,0,0,0,0,1
+H2,H2(0),H2,aq,DEW17,NA,26.Sep.17,4236,-1000,13.8,39.90005764948679,25.199980771681883,5.1427,4.7758,3.8729,-2.9764,27.6251,5.093,-0.209,0
+H2AsO3-,H2AsO3(-),H2AsO3-,aq,DEW17,NA,26.Sep.17,-140330,-170840,26.4,-2.9001583614829087,26.399881711344126,7.2377362401525875,2.6079066370318795,2.651395748597695,-2.886810860374898,15.803326514833184,-3.6253622582340688,1.2305,-1
+H2AsO4-,H2AsO4(-),H2AsO4-,aq,DEW17,NA,26.Sep.17,-180010,-217390,28,-0.7002543708804083,35.10010083490968,8.915414426514241,4.20522269611064,1.3120613704193662,-2.952843906257214,16.862284972885902,-3.1772418153483395,1.2055,-1
+H2P2O7-2,H2P2O7(-2),H2P2O7-2,aq,DEW17,NA,26.Sep.17,-480400,-544600,39,-20.299643862440398,52.400027441768785,12.954568244885333,8.050897815225934,-1.9125007724709686,-3.1118241156814404,18.42397290198147,-7.169637454779109,2.6218,-2
+H2PO4-,H2PO4(-),H2PO4-,aq,DEW17,NA,26.Sep.17,-270140,-309820,21.6,-7.000122497442536,31.299704419202733,8.222810712241643,3.5457952538402897,1.8649850315364205,-2.925583175793758,14.043550706390885,-4.4605249527290445,1.3003,-1
+H2S,H2S(0),H2S,aq,DEW17,NA,26.Sep.17,-6673,-9001,30,42.83310705902661,34.92004642639201,8.254256737965534,3.5757349897749315,1.8398808466865155,-2.926820884477296,30.34816192585236,5.690503907923719,-0.1,0
+H2VO4-,H2VO4(-),H2VO4-,aq,DEW17,NA,26.Sep.17,-244000,-280600,29,0.599786690084759,29.000135951263612,7.723209666336199,3.070125497718614,2.2638296142428036,-2.9059189880756877,17.479547655197138,-2.912423451229735,1.1898,-1
+H3P2O7-,H3P2O7(-),H3P2O7-,aq,DEW17,NA,26.Sep.17,-483600,-544100,51,29.599573284247107,50.99985815720648,11.83605067253385,6.985958129413217,-1.0195589380803387,-3.0677995090699426,31.407335992060318,2.994833078001135,0.8568,-1
+H3PO4,H3PO4(0),H3PO4,aq,DEW17,NA,26.Sep.17,-273100,-307920,38,23.599923831730756,48.10014673157673,10.756405444030587,5.958028771080202,-0.1576499125439561,-3.0253049093964557,17.970790887008633,1.7727044845235547,-0.22,0
+HAlO2,HAlO2(0),HAlO2,aq,DEW17,NA,26.Sep.17,-207500,-230730,-6.5,47.50000000000001,13,4.284957392520296,-0.20343174155179186,5.0086763366992475,-2.7705901318042487,38.61094984058572,6.641149999999999,0.5,0
+HAsO4-2,HAsO4(-2),HAsO4-2,aq,DEW17,NA,26.Sep.17,-170790,-216620,-0.4,-51.800257961551424,13.000048067928327,5.589483846667549,1.038606851810061,3.9672387466500956,-2.8219360072538278,5.471025496262261,-13.586312546768024,3.2197,-2
+HCl,HCl(0),HCl,aq,DEW17,NA,26.Sep.17,-30410,-42054,3.2,39,15,4.337619042991882,-0.1532926262675389,4.966635163689084,-2.7726628828301,27.180441429650536,4.9097,-0.2,0
+HCN,HCN(0),HCN,aq,DEW17,NA,26.Sep.17,28600,26500,29.8,40.7,45.9,10.381253422424983,5.600846831434169,0.14184375892657997,-3.0105390080114884,28.993924676337578,5.25599,-0.1113,0
+HCO3-,HCO3(-),HCO3-,aq,DEW17,NA,26.Sep.17,-140282,-164898,23.53,-8.452675220785647,24.233611954909417,7.65,0.92,0.6,-2.82,11,-3.8,1.2733,-1
+HCrO4-,HCrO4(-),HCrO4-,aq,DEW17,NA,26.Sep.17,-182800,-209900,44,20.400388815708865,44.0002332549264,10.527209134605313,5.739811148235301,0.025323496218435437,-3.0162837928680477,26.98707969622188,1.120959201759896,0.9622,-1
+He,He(0),He,aq,DEW17,NA,26.Sep.17,4658,-150,14.02,37.29986090205645,13.000157183830472,3.4722,0.6967,5.4762,-2.8078,26.0707,4.5634,-0.2123,0
+hexane,HEXANE,C6H14,aq,DEW17,NA,26.Sep.17,4420,-47400,53.2,159.0682865425184,114,23.434902251030923,18.0292154381249,-10.279225537286145,-3.5243277662120835,108,23,-0.47,0
+HFeO2-,HFeO2(-),HFeO2-,aq,DEW17,NA,26.Sep.17,-94400,,-15,22,20,6.294963991279445,1.7102939331052087,3.404035494392251,-2.8497035511945694,36.16137770488019,1.4467999999999996,1.85626,-1
+Hg+2,Hg(+2),Hg+2,aq,DEW17,NA,26.Sep.17,39360,40670,-8.68,2.1994628605957036,-19.600010995812212,-0.47445262693810275,-9.209944181434302,9.293047303367445,-2.3982609075395063,18.061441058685784,-2.586569415296655,1.1512,2
+Hg2+2,Hg2(+2),Hg2+2,aq,DEW17,NA,26.Sep.17,36710,39870,-15.66,17.09965639090492,14.399640599138547,4.710319089970485,0.2015547902977272,4.669098967698079,-2.7873322750309084,23.7435031959266,0.4486000068273315,0.8201,2
+Ho+3,Ho(+3),Ho+3,aq,DEW17,NA,26.Sep.17,-161400,-169000,-54.3,-33.29988615039248,-41.59974442554754,-8.201327161970351,-2.1821341319907637,13.903257249507377,-2.688790574983502,8.668573194259835,-9.81778680883495,2.3899,3
+HO2-,HO2(-),HO2-,aq,DEW17,NA,26.Sep.17,-16100,-38320,5.7,-30.199670685852247,5.6999261368646055,3.3684013324496833,-1.0760840330927344,5.740387013251858,-2.7345146860719463,2.700644968160793,-9.186272918708102,1.5449,-1
+HPO4-2,HPO4(-2),HPO4-2,aq,DEW17,NA,26.Sep.17,-260310,-308815,-8,-58.30027227987726,5.400045354461591,4.169415067620906,-0.3134394966537006,5.100916796836603,-2.7660424112083364,2.7358330280668284,-14.910365463410997,3.3363,-2
+HS-,HS(-),HS-,aq,DEW17,NA,26.Sep.17,2860,-3850,16.3,-22.596949720221318,20.649993647767907,6.222017811576496,1.6408419337675646,3.4622703376578796,-2.846832405541951,6.199094503244163,-7.637598658009082,1.441,-1
+HSe-,HSe(-),HSe-,aq,DEW17,NA,26.Sep.17,10500,3800,19,-12.600256508131048,18.999925721536577,5.853496710162042,1.2899732879307344,3.7564703720988852,-2.8323274957230566,11.134646820516048,-5.601272250706295,1.3408,-1
+HSeO3-,HSeO3(-),HSeO3-,aq,DEW17,NA,26.Sep.17,-98340,-122980,32.3,4.900357947808098,32.30025099911934,8.340334132442248,3.6576892081936037,1.7711630112017964,-2.930208871866724,19.542990868730005,-2.0363970860314904,1.1402,-1
+HSeO4-,HSeO4(-),HSeO4-,aq,DEW17,NA,26.Sep.17,-108100,-139000,35.7,-41.90033196483917,30.999945707315852,8.063003689334494,3.393643115177313,1.9925631578980951,-2.9192932063814303,-8.361401624077637,-11.56969762123774,1.0885,-1
+HSiO3-,HSiO3(-),HSiO3-,aq,DEW17,NA,26.Sep.17,-242855,-273872,-2,10.5,18.2,5.850961150296356,1.2875591834110844,3.7584945758607455,-2.832227696642214,27.60803018610319,-0.8957500000000005,1.6594,-1
+HSO3-,HSO3(-),HSO3-,aq,DEW17,NA,26.Sep.17,-126130,-149670,33.4,-1.400036509254024,33.29988332489905,6.7014,8.5816,2.3771,-3.1338,15.6949,-3.3198,1.1233,-1
+HSO4-,HSO4(-),HSO4-,aq,DEW17,NA,26.Sep.17,-180630,-212500,30,5.300109844135935,35.199933611817556,8.920077548216774,4.209662450553083,1.3083386783938131,-2.9530274457058647,20.096034210318095,-1.9549676247495102,1.1748,-1
+HSO5-,HSO5(-),HSO5-,aq,DEW17,NA,26.Sep.17,-152370,-185380,50.7,29.199742106419265,50.69984077367306,11.7798468120535,6.932446478813418,-0.9746899261687592,-3.0655873374341467,31.212625468126582,2.9133874670776034,0.8611,-1
+HVO4-2,HVO4(-2),HVO4-2,aq,DEW17,NA,26.Sep.17,-233000,-277000,4,-48.29961213968335,17.399862168169946,6.411834872477753,1.8215666055964654,3.3107344130112253,-2.8543035634753577,6.905359770715329,-12.873230992853497,3.1527,-2
+I-,I(-),I-,aq,DEW17,NA,26.Sep.17,-12410,-13600,25.5,-28.232573320887433,36.30992043250136,7.7623,8.2762,1.4609,-3.1211,-6.27,-4.944,1.2934,-1
+In+3,In(+3),In+3,aq,DEW17,NA,26.Sep.17,-23400,-25000,-63,-34.900243873903435,-42.199861621477424,-8.322321473975174,-2.0933868165474703,13.97775562787117,-2.6924593890039277,8.747761911704586,-10.143779677114129,2.5003,3
+isobutane,Isobutane,C4H10,aq,DEW17,NA,26.Sep.17,36,-36230,40.02,133.91756433691094,82.81179816697616,17.46,12.34,-5.51,-3.29,92.3,19.12,-0.3,0
+K+,K(+),K+,aq,DEW17,NA,26.Sep.17,-67510,-60270,24.15,1.9851991702956326,9.068019540969757,3.559,-1.473,5.435,-2.712,7.4,-1.791,0.1927,1
+KCl,KCl(0),KCl,aq,DEW17,NA,26.Sep.17,-98850,,34,-1.5,34,8.17150547850406,3.4969475818433433,1.9059433415888574,-2.923563813033404,6.208795648135887,-3.3401500000000004,0.1,0
+KOH,KOH(0),KOH,aq,DEW17,NA,26.Sep.17,-102800,-180000,36.3,-6.5,20.3,5.6930972968194835,1.1372571348081169,3.884521419239946,-2.8260142099529677,6.779364765232841,-4.35865,0.48,0
+Kr,Kr(0),Kr,aq,DEW17,NA,26.Sep.17,3554,-3650,15.06,57.600252151490054,33.500341404615675,6.2721,7.5333,2.7891,-3.0904,37.8226,8.6985,-0.2281,0
+KSO4-,KSO4(-),KSO4-,aq,DEW17,NA,26.Sep.17,-246570,-276980,34,-22,50.7,11.894275401630633,7.041393847406007,-1.0660412622670492,-3.0700912216517646,3.403681964233403,-7.516,1.0996,-1
+La+3,La(+3),La+3,aq,DEW17,NA,26.Sep.17,-164000,-169600,-52,-37.19955810028799,-38.59992886912269,-7.305253016888569,-2.839389613644978,13.35152825005105,-2.6616196333719166,4.239298364676575,-10.612149985028662,2.1572,3
+lactate,LACTATE,C3H5O3-,aq,DEW17,NA,26.Sep.17,-122530,-164070,31.9,26.69959525788555,56.24990392092651,8.497666400245102,19.786282153505095,-0.0855076207025629,-3.5969649042259006,32.380413557383065,2.4041075540312864,1.1469,-1
+"lactic acid",LACTIC-ACID,C3H6O3,aq,DEW17,NA,26.Sep.17,-127800,-164000,49.8,66.69972881055273,69.37992206536427,14.871307453601954,9.875823682438108,-3.4426838177687404,-3.1872665510319917,42.88721566720211,10.552134758709588,-0.2572,0
+leucine,LEUCINE,C6H13NO2,aq,DEW17,NA,26.Sep.17,-82000,-151070,51.5,95.09995245645273,107.56995202352142,22.20056024254874,16.853999399332643,-9.29381802598324,-3.475744335168412,57.84831226187357,16.337260315379417,-0.4399,0
+Li+,Li(+),Li+,aq,DEW17,NA,26.Sep.17,-69933,-66552,2.7,14.23301610203459,-0.8701178313452539,-0.0237,-0.069,11.58,-2.7761,19.2,-0.24,0.4862,1
+Lu+3,Lu(+3),Lu+3,aq,DEW17,NA,26.Sep.17,-159400,-167900,-63.1,-32.80005926608299,-45.00016144839553,-9.398007167049657,-1.3043892517916038,14.640074694241838,-2.7250765483309354,9.56494324858524,-9.715972072501105,2.4554,3
+methane,METHANE,CH4,aq,DEW17,NA,26.Sep.17,-8234,-21010,20.99,57.69216612594538,36.002379374011305,8.32,3.64,1.79,-2.93,40.9,6.45,-0.4,0
+methanol,METHANOL,CH3OH,aq,DEW17,NA,26.Sep.17,-42050,-58870,31.6,37.73273933386164,38.688451864443074,8.4,4.1,-0.24,-1.43,34.4,0.96,-0.15,0
+Mg(HCO3)+,Mg(HCO3)(+),Mg(HCO3)+,aq,DEW17,NA,26.Sep.17,-250280,-275750,-5,59,25.9,6.851384005230168,2.24006098324716,2.9598308433162064,-2.871604121047438,46.524558096962714,8.983699999999999,0.62742,1
+Mg(HSiO3)+,Mg(HSiO3)(+),Mg(HSiO3)+,aq,DEW17,NA,26.Sep.17,-353025,-385700,-23.78,37.82,2.5,2.4432858982043824,-1.9568856979378308,6.478930862090473,-2.6981023452472503,36.73194270763262,4.669333999999999,0.91182432,1
+Mg+2,Mg(+2),Mg+2,aq,DEW17,NA,26.Sep.17,-108505,-111367,-33,-5.335091401700799,-21.543104970647136,-0.8217,-8.599,8.39,-2.39,20.8,-5.892,1.5372,2
+MgCl+,MgCl(+),MgCl+,aq,DEW17,NA,26.Sep.17,-139700,-150933,-19,24.998133400778386,1.252948895419198,3.21,-4.92,6.27,-2.58,28.6,2.058,0.8449,1
+MgCO3,MgCO3(0),MgCO3,aq,DEW17,NA,26.Sep.17,-238760,-270570,-24,-24.8,17.9,5.140655435512176,0.6112776806154065,4.325550207006634,-2.804270219316641,-5.603873484192299,-8.086359999999999,0.3,0
[TRUNCATED]
To get the complete diff run:
svnlook diff /svnroot/chnosz -r 219
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