[CHNOSZ-commits] r222 - in pkg/CHNOSZ: . R data inst inst/extdata/OBIGT tests/testthat vignettes

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Wed Sep 27 15:22:42 CEST 2017 

Author: jedick
Date: 2017-09-27 15:22:42 +0200 (Wed, 27 Sep 2017)
New Revision: 222

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/R/diagram.R
   pkg/CHNOSZ/data/refs.csv
   pkg/CHNOSZ/inst/NEWS
   pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv
   pkg/CHNOSZ/tests/testthat/test-DEW.R
   pkg/CHNOSZ/vignettes/obigt.Rmd
   pkg/CHNOSZ/vignettes/obigt.bib
Log:
document some entries in DEW_aq.csv


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2017-09-26 14:23:06 UTC (rev 221)
+++ pkg/CHNOSZ/DESCRIPTION	2017-09-27 13:22:42 UTC (rev 222)
@@ -1,6 +1,6 @@
-Date: 2017-09-26
+Date: 2017-09-27
 Package: CHNOSZ
-Version: 1.1.0-20
+Version: 1.1.0-21
 Title: Thermodynamic Calculations for Geobiochemistry
 Author: Jeffrey Dick
 Maintainer: Jeffrey Dick <j3ffdick at gmail.com>

Modified: pkg/CHNOSZ/R/diagram.R
===================================================================
--- pkg/CHNOSZ/R/diagram.R	2017-09-26 14:23:06 UTC (rev 221)
+++ pkg/CHNOSZ/R/diagram.R	2017-09-27 13:22:42 UTC (rev 222)
@@ -252,7 +252,7 @@
       # initialize the plot
       if(!add) {
         if(missing(xlab)) xlab <- axis.label(eout$vars[1], basis=eout$basis)
-        if(missing(xlim)) xlim <- range(xvalues)  # FIXME: this is backward if the vals are not increasing
+        if(missing(xlim)) xlim <- range(xvalues)  # TODO: this is backward if the vals are not increasing
         if(missing(ylab)) ylab <- axis.label(plotvar, units="")
         # to get range for y-axis, use only those points that are in the xrange
         if(is.null(ylim)) {

Modified: pkg/CHNOSZ/data/refs.csv
===================================================================
--- pkg/CHNOSZ/data/refs.csv	2017-09-26 14:23:06 UTC (rev 221)
+++ pkg/CHNOSZ/data/refs.csv	2017-09-27 13:22:42 UTC (rev 222)
@@ -66,6 +66,7 @@
 AS01.1,"J. P. Amend and E. L. Shock",2001,"FEMS Microbiol. Rev. 25, 175-243","selenium and molybdenite",https://doi.org/10.1111/j.1574-6976.2001.tb00576.x
 MVT01,"L. Mercury, P. Vieillard. and Y. Tardy",2001,"Appl. Geochem. 16, 161-181","ice polymorphs",https://doi.org/10.1016/S0883-2927(00)00025-1
 PS01,"A. V. Plyasunov and E. L. Shock",2001,"Geochim. Cosmochim. Acta 65, 3879-3900","aqueous nonelectrolytes",https://doi.org/10.1016/S0016-7037(01)00678-0
+PS01.1,"A. V. Plyasunov and E. L. Shock",2001,"Geochim. Cosmochim. Acta 65, 3879-3900","acetic acid and methane",https://doi.org/10.1016/S0016-7037(01)00678-0
 Ric01,"L. Richard",2001,"Geochim. Cosmochim. Acta 65, 3827-3877","organic sulfur compounds",https://doi.org/10.1016/S0016-7037(01)00761-X
 SSW01,"M. D. Schulte, E. L. Shock and R. H. Wood",2001,"Geochim. Cosmochim. Acta 65, 3919-3930","AsH<sub>3</sub>, CF<sub>4</sub>, CH<sub>3</sub>F, Cl<sub>2</sub>, ClO<sub>2</sub>, N<sub>2</sub>O, NF<sub>3</sub>, NO, PH<sub>3</sub>, and SF<sub>6</sub>",https://doi.org/10.1016/S0016-7037(01)00717-7
 MGN03,"J. Majzlan, K.-D. Grevel and A. Navrotsky",2003,"Am. Mineral. 88, 855-859","goethite, lepidocrocite, and maghemite GHS",https://doi.org/10.2138/am-2003-5-614
@@ -98,6 +99,8 @@
 LD12.2,"D. E. LaRowe and J. M. Dick",2012,"Geochim. Cosmochim. Acta 80, 70-91","methionine GHS",https://doi.org/10.1016/j.gca.2011.11.041
 LD12.3,"D. E. LaRowe and J. M. Dick",2012,"Geochim. Cosmochim. Acta 80, 70-91","methionine sidechain GHS",https://doi.org/10.1016/j.gca.2011.11.041
 DEH+13,"J. M. Dick, K. A. Evans et al.",2013,"Geochim. Cosmochim. Acta 122, 247-266","phenanthrene and methylphenanthrene isomers",https://doi.org/10.1016/j.gca.2013.08.020
+FDM+14,"S. Facq et al.",2014,"Geochim. Cosmochim. Acta 132, 375-390","CO2, CO3-2, and HCO3-",https://doi.org/10.1016/j.gca.2014.01.030
+SHA14,"D. A. Sverjensky et al.",2014,"Geochim. Cosmochim. Acta 129, 125-145","AlO2- and HAlO2",https://doi.org/10.1016/j.gca.2013.12.019
 SLOP15.1,"E. L. Shock et al.",2015,"slop15.dat computer data file",""Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements."",http://geopig.asu.edu/?q=tools
 SLOP15.2,"E. L. Shock et al.",2015,"slop15.dat computer data file","Zn(Ac)3-: "Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements. See footnote h in table 2 of @SSH97."",http://geopig.asu.edu/?q=tools
 SLOP15.3,"E. L. Shock et al.",2015,"slop15.dat computer data file","formaldehyde: "Entropy corrected to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements. See footnote i in table 2 of @SS93."",http://geopig.asu.edu/?q=tools
@@ -116,4 +119,45 @@
 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
+DEW17,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","data from Aqueous Species Table in spreadsheet (see detailed references there)",http://www.dewcommunity.org
+DEW17.1,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","revised with new predicted a1 for ions",http://www.dewcommunity.org
+DEW17.2,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","revised with new predicted a1 for cations",http://www.dewcommunity.org
+DEW17.3,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","revised with new predicted a1 for complex species",http://www.dewcommunity.org
+DEW17.4,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","with revised a1 equal to the sum of the ions",http://www.dewcommunity.org
+DEW17.5,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","BaCl+, CaCl+, CaCl2: with new V from the sum of a1 values of ions",http://www.dewcommunity.org
+DEW17.6,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","revised volume increased in order that a1 of the complex is the sum of the a1 values of the ions",http://www.dewcommunity.org
+DEW17.7,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","acetate: revised January 26th, 2016; new a1 value from complexes and organics correlation.",http://www.dewcommunity.org
+DEW17.8,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","BO(OH): Revised May, 2013",http://www.dewcommunity.org
+DEW17.9,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","BO2-: revised a1 - a4  using delkappan for BO2- instead of B(OH)4- used by Shock and Helgeson (1988); Shock et al. (1997)",http://www.dewcommunity.org
+DEW17.10,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","CaSO4: revised using exptl V and pred. a1 from new correlation",http://www.dewcommunity.org
+DEW17.11,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","diglycine: Jamie & Dimitri fit to exptl Cp(T) and pred. a1-a4; delGf and S from fitting logK dimerisation values from Lemke et al. (2009).",http://www.dewcommunity.org
+DEW17.12,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","diketopiperazine: Jamie & Dimitri fit delGf and S from to logK dimerisation values from Lemke et al. (2009);  pred. a1-a4;",http://www.dewcommunity.org
+DEW17.13,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","FeOH+, FeO, HFeO2-: 31/1/17: V from estimate to have similar behavior to MgO,aq",http://www.dewcommunity.org
+DEW17.14,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","FeCl+2: 29/11/16: Fit to Tagirov et al. (2000) with revised volume increased in order that a1 of the complex a bit greater than the sum of the a1 values of the ions",http://www.dewcommunity.org
+DEW17.15,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","FeCl2+, FeCl4-: 29/11/16: Fit to Liu et al. (2006) with revised volume increased in order that a1 of the complex a bit greater than the sum of the a1 values of the ions",http://www.dewcommunity.org
+DEW17.16,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","FeCl3: 29/11/16: Fit to Liu et al. (2006) with revised volume increased in order that a1 of the complex is equal to the sum of the a1 values of the ions",http://www.dewcommunity.org
+DEW17.17,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","glutamate: Revised 1/22/15 based on V at 25 C from Ziemer & Woolley (2007) and predicted a1, a2, and a4; c1 and c2 from fits to delCpr protonation of Ziemer & Woolley (2007); S from fitting temperature dependence of logK from Ziemer & Woolley (2007); omega predicted from S using ion correlation.",http://www.dewcommunity.org
+DEW17.18,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","glutamic acid: Revised 1/22/15 based on fitting Cp and V vs T data from Hakin et al. (1994) + revised correlation for a1 from Sverjensky et al. (2014); omega from delCPr above 100 °C (Ziemer & Woolley, 2007); G, H, and S from Amend & Helgeson (1997).",http://www.dewcommunity.org
+DEW17.19,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","HCl: Regression of Ruaya & Seward (1987) & Tagirov et al. (1997) with new full correlations",http://www.dewcommunity.org
+DEW17.20,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","HSiO3-: Revised late Oct. (2014) to fit Baes and Mesmer (1977) along Psat. and high pressure logK's from fitting Kessel et al. (2005) eclogite solubility measurements.",http://www.dewcommunity.org
+DEW17.21,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","HSO3-: revised using published estimated V and pred. a1 from new correlation",http://www.dewcommunity.org
+DEW17.22,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","isobutane: G, H, S, Cp, V from Shock & Helgeson (1990); a1 estimated with Sverjensky et al. (2014); c2 estimated with a new hydrocarbon correlation.",http://www.dewcommunity.org
+DEW17.23,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","KCl: May, 2017 Fitted to logKs from Oelkers & Helgeson (1988) + retrieved logKs from Hemley experiments at 1.0 kb using the HCl referred to above",http://www.dewcommunity.org
+DEW17.24,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","KOH: Fitted to Ho & Palmer (1997) data with a1 pred. from the sum of the ions and used to predict the volume",http://www.dewcommunity.org
+DEW17.25,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","KSO4-: Revised G, S and Cp to fit Noyes et al. (1906) & Sharygin et al. (2006) with a1 of the complex equal to the sum of the a1 values of the ions",http://www.dewcommunity.org
+DEW17.26,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","Mg(HCO3)+: Fit to Stefansson et al. (2014) & Siebert & Hostetler (1977); plus revised V increased so that a1 of the complex is the sum of the a1 values of the ions",http://www.dewcommunity.org
+DEW17.27,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","MgCO3: Sverjensky et al. (1997) revised volume increased in order that a1 of the complex is the sum of the a1 values of the ions; and Cp revised using isocoulombic reln with CaCO3,aq; also omega is set to +0.3 as for all neutral metal complexes.",http://www.dewcommunity.org
+DEW17.28,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","MgOH+: Revised by Dimitri, March, 2015",http://www.dewcommunity.org
+DEW17.29,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","MgSO4: S, Cp, V, omega from fit to Akilan et al. (2006a) and Frantz et al. (1994)",http://www.dewcommunity.org
+DEW17.30,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","NaCO3-: Fit to Stefansson et al. (2013; 80 to 200 C) & Garrels et al., (1961; at 25 C) to get G, S and Cp;  with a1 pred. from the sum of the ions and used to predict the volume",http://www.dewcommunity.org
+DEW17.31,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","NaHCO3: Fit to Stefansson et al. (2013; 80 to 200 C) & Nakayama (1971; at 25 C) to get G, S and Cp;  with V, a1, and omega from fitting high PT Raman data (Facq et al., 2015)",http://www.dewcommunity.org
+DEW17.32,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","NaOH: Fitted to Ho & Palmer (1997) data with a1 pred. from the sum of the ions and used to predict the volume",http://www.dewcommunity.org
+DEW17.33,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","OH-: August 16th, 2013 fit to Bandura & Lvov (2005)",http://www.dewcommunity.org
+DEW17.34,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","propane: Shock & Helgeson (1990) with new a1-a4 based on revised correlation to predict a1 in Sverjensky et al. (2013)",http://www.dewcommunity.org
+DEW17.35,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","propanoate: Revised a1 from new delVn correlation for -1 ions; kept original regression c1 and c2 plus omega from Shock & Helgeson (1990)",http://www.dewcommunity.org
+DEW17.36,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","S3-: Regression of data from Pokrovski & Dubessy (2015), Guggenheim (1971); Feb. 2015",http://www.dewcommunity.org
+DEW17.37,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","SiO2, Si2O4: Fit to Raman speciation and quartz solubility data (Sverjensky et al., 2014).",http://www.dewcommunity.org
+DEW17.38,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","SO2: Shock et al. (1989) with revised a1 predicted as a complex from delVn",http://www.dewcommunity.org
+DEW17.39,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","toluene: Plyasunov & Shock (2001) with new a1 to a4 predicted with revised a1 consistent with Sverjensky et al. (2013)",http://www.dewcommunity.org
+DEW17.40,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","urea: Revised Feb. 2015 by Dimitri: c1, c2, and omega from PS01 based on Stokes (1967) data; V from Cabani et al. (1981) with a1-a4 predicted.",http://www.dewcommunity.org
+DEW17.101,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","methane: revised with new predicted a1 for complex species",http://www.dewcommunity.org

Modified: pkg/CHNOSZ/inst/NEWS
===================================================================
--- pkg/CHNOSZ/inst/NEWS	2017-09-26 14:23:06 UTC (rev 221)
+++ pkg/CHNOSZ/inst/NEWS	2017-09-27 13:22:42 UTC (rev 222)
@@ -1,4 +1,4 @@
-CHANGES IN CHNOSZ 1.1.0-20 (2017-09-26)
+CHANGES IN CHNOSZ 1.1.0-21 (2017-09-27)
 ---------------------------------------
 
 MAJOR CHANGES:
@@ -18,7 +18,9 @@
 DATABASE UPDATES:
 
 - Add DEW_aq.csv with aqueous species data from the DEW spreadsheet
-  (May 2017 version).
+  (May 2017 version). Species with data unchanged from the default
+  database in CHNOSZ are not included. For the time being, only
+  selected species are fully referenced.
 
 - 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

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv	2017-09-26 14:23:06 UTC (rev 221)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv	2017-09-27 13:22:42 UTC (rev 222)
@@ -1,6 +1,6 @@
 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
+acetate,ACETATE,CH3COO-,aq,DEW17,DEW17.7,26.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,PS01.1,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
@@ -9,17 +9,14 @@
 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
@@ -27,18 +24,16 @@
 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
+CO2,CO2(0),CO2,aq,FDM+14,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,FDM+14,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
@@ -50,7 +45,6 @@
 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
@@ -70,14 +64,12 @@
 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
+h-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
+h-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
 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
@@ -90,9 +82,8 @@
 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
+HCO3-,HCO3(-),HCO3-,aq,FDM+14,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
@@ -109,10 +100,8 @@
 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
@@ -121,13 +110,11 @@
 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
[TRUNCATED]

To get the complete diff run:
    svnlook diff /svnroot/chnosz -r 222

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