[CHNOSZ-commits] r181 - in pkg/CHNOSZ: . R data inst inst/extdata/OBIGT inst/extdata/supcrt man vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Sat Mar 4 08:24:48 CET 2017
Author: jedick
Date: 2017-03-04 08:24:47 +0100 (Sat, 04 Mar 2017)
New Revision: 181
Removed:
pkg/CHNOSZ/inst/extdata/OBIGT/Canovas_aq.csv
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/R/EOSregress.R
pkg/CHNOSZ/data/refs.csv
pkg/CHNOSZ/data/thermo.R
pkg/CHNOSZ/inst/NEWS
pkg/CHNOSZ/inst/extdata/OBIGT/Amend_aq.csv
pkg/CHNOSZ/inst/extdata/OBIGT/CHNOSZ_aq.csv
pkg/CHNOSZ/inst/extdata/OBIGT/Dick_aq.csv
pkg/CHNOSZ/inst/extdata/OBIGT/Helgeson_cr.csv
pkg/CHNOSZ/inst/extdata/OBIGT/LaRowe_aq.csv
pkg/CHNOSZ/inst/extdata/OBIGT/LaRowe_cr.csv
pkg/CHNOSZ/inst/extdata/OBIGT/Majzlan_cr.csv
pkg/CHNOSZ/inst/extdata/OBIGT/Other_gas.csv
pkg/CHNOSZ/inst/extdata/OBIGT/Richard_cr.csv
pkg/CHNOSZ/inst/extdata/OBIGT/Shock_aq.csv
pkg/CHNOSZ/inst/extdata/OBIGT/Shock_cr.csv
pkg/CHNOSZ/inst/extdata/OBIGT/Shock_gas.csv
pkg/CHNOSZ/inst/extdata/OBIGT/Tardy_cr.csv
pkg/CHNOSZ/inst/extdata/supcrt/compare.R
pkg/CHNOSZ/inst/extdata/supcrt/newnames.csv
pkg/CHNOSZ/man/EOSregress.Rd
pkg/CHNOSZ/vignettes/anintro.Rmd
pkg/CHNOSZ/vignettes/eos-regress.Rmd
pkg/CHNOSZ/vignettes/obigt.Rmd
pkg/CHNOSZ/vignettes/obigt.bib
pkg/CHNOSZ/vignettes/vig.bib
Log:
obigt.Rmd: document slop15.dat additions
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2017-03-03 16:49:59 UTC (rev 180)
+++ pkg/CHNOSZ/DESCRIPTION 2017-03-04 07:24:47 UTC (rev 181)
@@ -1,6 +1,6 @@
-Date: 2017-03-03
+Date: 2017-03-04
Package: CHNOSZ
-Version: 1.0.8-70
+Version: 1.0.8-71
Title: Chemical Thermodynamics and Activity Diagrams
Author: Jeffrey Dick
Maintainer: Jeffrey Dick <j3ffdick at gmail.com>
Modified: pkg/CHNOSZ/R/EOSregress.R
===================================================================
--- pkg/CHNOSZ/R/EOSregress.R 2017-03-03 16:49:59 UTC (rev 180)
+++ pkg/CHNOSZ/R/EOSregress.R 2017-03-04 07:24:47 UTC (rev 181)
@@ -128,7 +128,8 @@
}
EOSplot <- function(exptdata, var=NULL, T.max=9999, T.plot=NULL,
- fun.legend="topleft", coefficients=NULL, add=FALSE, lty=1, ...) {
+ fun.legend="topleft", coefficients=NULL, add=FALSE,
+ lty=par("lty"), col=par("col"), ...) {
# plot experimental and modelled volumes and heat capacities
# first figure out the property (Cp or V) from the exptdata
prop <- colnames(exptdata)[3]
@@ -170,7 +171,7 @@
message("EOSplot: plotting line for P=", P, " bar")
xs <- seq(xlim[1], xlim[2], length.out=200)
calc.X <- EOScalc(coefficients, xs, P, ...)
- lines(xs, calc.X, lty=lty)
+ lines(xs, calc.X, lty=lty, col=col)
# make legend
if(!is.null(fun.legend) & !add) {
# 20161101: negate QBorn and V_s_var
Modified: pkg/CHNOSZ/data/refs.csv
===================================================================
--- pkg/CHNOSZ/data/refs.csv 2017-03-03 16:49:59 UTC (rev 180)
+++ pkg/CHNOSZ/data/refs.csv 2017-03-04 07:24:47 UTC (rev 181)
@@ -25,7 +25,8 @@
Joh92a,"J. W. Johnson",1992,"steam, Cp represented by Maier-Kelley equation","personal communication",
SPRONS92.1,"H. C. Helgeson et al.",1992,"titanite; @BH83 + "Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca<sup>2+</sup> and CO<sub>3</sub><sup>2-</sup> [@SH88] together with the solubilities of calcite and aragonite reported by @PB82 "","slop98.dat computer data file",
SPRONS92.2,"H. C. Helgeson et al.",1992,"Ca-bearing minerals; "Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca<sup>2+</sup> and CO<sub>3</sub><sup>2-</sup> [@SH88] together with the solubilities of calcite and aragonite reported by @PB82 "","slop98.dat computer data file",
-Sho92,"E. L. Shock",1992,dipeptides,"Geochim. Cosmochim. Acta 56, 3481-3491",http://dx.doi.org/10.1016/0016-7037(92)90392-V
+SPRONS92.3,"H. C. Helgeson et al.",1992,""Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the @HGK84 equation of state to temperatures < the saturation temperature (99.632 C)."","slop98.dat computer data file",
+Sho92,"E. L. Shock",1992,"diglycine, alanylglycine, leucylglycine, and diketopiperazine","Geochim. Cosmochim. Acta 56, 3481-3491",http://dx.doi.org/10.1016/0016-7037(92)90392-V
Sho93,"E. L. Shock",1993,"ethylacetate and acetamide","Geochim. Cosmochim. Acta 57, 3341-3349",http://dx.doi.org/10.1016/0016-7037(93)90542-5
Sho93.1,"E. L. Shock",1993,"carbon monoxide and ethylene","Geochim. Cosmochim. Acta 57, 3341-3349",http://dx.doi.org/10.1016/0016-7037(93)90542-5
SK93,"E. L. Shock and C. M. Koretsky",1993,"metal-acetate complexes","Geochim. Cosmochim. Acta 57, 4899-4922",http://dx.doi.org/10.1016/0016-7037(93)90128-J
@@ -35,6 +36,7 @@
PK95,"V. B. Parker and I. L. Khodakovskii",1995,melanterite,"J. Phys. Chem. Ref. Data 24, 1699-1745",http://dx.doi.org/10.1063/1.555964
RH95,"R. A. Robie and B. S. Hemingway",1995,"gypsum GHS","U. S. Geological Survey Bull. 2131",http://pubs.er.usgs.gov/publication/b2131
SK95,"E. L. Shock and C. M. Koretsky",1995,"metal-organic acid complexes","Geochim. Cosmochim. Acta 59, 1497-1532",http://dx.doi.org/10.1016/0016-7037(95)00058-8
+SK95.1,"E. L. Shock and C. M. Koretsky",1995,"alanate, glycinate and their complexes not included in later slop files.","Geochim. Cosmochim. Acta 59, 1497-1532",http://dx.doi.org/10.1016/0016-7037(95)00058-8
Sho95,"E. L. Shock",1995,"carboxylic acids","Am. J. Sci. 295, 496-580",http://dx.doi.org/10.2475/ajs.295.5.496
AH97b,"J. P. Amend and H. C. Helgeson",1997,"amino acids GHS","J. Chem. Soc., Faraday Trans. 93, 1927-1941",http://dx.doi.org/10.1039/A608126F
DSM+97,"J. D. Dale, E. L. Shock et al.",1997,alkylphenols,"Geochim. Cosmochim. Acta 61, 4017-4024",http://dx.doi.org/10.1016/S0016-7037(97)00212-3
@@ -47,6 +49,7 @@
SSWS97.1,"E. L. Shock, D. C. Sassani et al.",1997,"zincite and litharge","Geochim. Cosmochim. Acta 61, 907-950",http://dx.doi.org/10.1016/S0016-7037(96)00339-0
TSD97,"Y. Tardy, R. Schaul, J. Duplay",1997,"humic acid, microflora, and plants","C. R. Acad. Sci. Paris 324, 969-976",http://dx.doi.org/10.1016/S1251-8050(97)83981-X
HOKR98,"H. C. Helgeson, C. E. Owens et al.",1998,"organic molecules and groups","Geochim. Cosmochim. Acta 62, 985-1081",http://dx.doi.org/10.1016/S0016-7037(97)00219-6
+HOKR98.1,"H. C. Helgeson, C. E. Owens et al.",1998,"amino acids","Geochim. Cosmochim. Acta 62, 985-1081",http://dx.doi.org/10.1016/S0016-7037(97)00219-6
RH98,"L. Richard and H. C. Helgeson",1998,"organic molecules and groups","Geochim. Cosmochim. Acta 62, 3591-3636",http://dx.doi.org/10.1016/S0016-7037(97)00345-1
SLOP98.1,"E. L. Shock et al.",1998,"zincite and litharge; "These data were used in @SSWS97, but were not tabulated in the paper."","slop98.dat computer data file",http://geopig.asu.edu/?q=tools
SLOP98.2,"E. L. Shock et al.",1998,"daphnite; "G<sub>f</sub> and H<sub>f</sub> from @SS93a TMM"","slop98.dat computer data file",http://geopig.asu.edu/?q=tools
@@ -59,8 +62,6 @@
SLOP98.9,"E. L. Shock et al.",1998,""Corrected values based on data from @SK95 "","slop98.dat computer data file",http://geopig.asu.edu/?q=tools
SLOP98.10,"E. L. Shock et al.",1998,""Corrected values based on data from @HSS95 "","slop98.dat computer data file",http://geopig.asu.edu/?q=tools
SLOP98.11,"E. L. Shock et al.",1998,""Data and parameters as used by @MS97. "","slop98.dat computer data file",http://geopig.asu.edu/?q=tools
-SLOP07.1,"E. L. Shock et al.",2007,"corrected charge of Pu(Oxal)+2","slop07.dat computer data file",http://geopig.asu.edu/?q=tools
-SLOP07.2,"E. L. Shock et al.",2007,"high-temperature HKF parameters from @AP01","slop07.dat computer data file",http://geopig.asu.edu/?q=tools
SS98a,"D. C. Sassani and E. L. Shock",1998,"platinum-group ions and complexes","Geochim. Cosmochim. Acta 62, 2643-2671",http://dx.doi.org/10.1016/S0016-7037(98)00049-0
SS98a.1,"D. C. Sassani and E. L. Shock",1998,"platinum-group solids","Geochim. Cosmochim. Acta 62, 2643-2671",http://dx.doi.org/10.1016/S0016-7037(98)00049-0
HS99,"J. R. Haas and E. L. Shock",1998,"chloroethylene species","Geochim. Cosmochim. Acta 63, 3429-3441",http://dx.doi.org/10.1016/S0016-7037(99)00276-8
@@ -71,29 +72,26 @@
AS01,"J. P. Amend and E. L. Shock",2001,"NO and N<sub>2</sub>O","FEMS Microbiol. Rev. 25, 175-243",http://dx.doi.org/10.1016/S0168-6445(00)00062-0
AS01.1,"J. P. Amend and E. L. Shock",2001,"selenium and molybdenite","FEMS Microbiol. Rev. 25, 175-243",http://dx.doi.org/10.1016/S0168-6445(00)00062-0
MVT01,"L. Mercury, P. Vieillard. and Y. Tardy",2001,"ice polymorphs","Appl. Geochem. 16, 161-181",http://dx.doi.org/10.1016/S0883-2927(00)00025-1
-PS01,"A. V. Plyasunov and E. L. Shock",2001,"CO<sub>2</sub>, argon, benzene, cyclohexane, and xenon","Geochim. Cosmochim. Acta 65, 3879-3900",http://dx.doi.org/10.1016/S0016-7037(01)00678-0
+PS01,"A. V. Plyasunov and E. L. Shock",2001,"aqueous nonelectrolytes","Geochim. Cosmochim. Acta 65, 3879-3900",http://dx.doi.org/10.1016/S0016-7037(01)00678-0
Ric01,"L. Richard",2001,"organic sulfur compounds","Geochim. Cosmochim. Acta 65, 3827-3877",http://dx.doi.org/10.1016/S0016-7037(01)00761-X
SSW01,"M. D. Schulte, E. L. Shock and R. H. Wood",2001,"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>","Geochim. Cosmochim. Acta 65, 3919-3930",http://dx.doi.org/10.1016/S0016-7037(01)00717-7
MGN03,"J. Majzlan, K.-D. Grevel and A. Navrotsky",2003,"goethite, lepidocrocite, and maghemite GHS","Am. Mineral. 88, 855-859",http://dx.doi.org/10.2138/am-2003-5-614
MLS+03,"J. Majzlan, B. E. Lang et al.",2003,"goethite, lepidocrocite, and maghemite Cp","Am. Mineral. 88, 846-854",http://dx.doi.org/10.2138/am-2003-5-613
MSB+04,"J. Majzlan, R. Stevens et al.",2004,"hydronium jarosite","Phys. Chem. Mineral. 31, 518-531",http://dx.doi.org/10.1007/s00269-004-0405-z
SR04,"M. D. Schulte and K. L. Rogers",2004,"alkane thiols","Geochim. Cosmochim. Acta 68, 1087-1097",http://dx.doi.org/10.1016/j.gca.2003.06.001
-DLH06,"J. M. Dick, D. E. LaRowe and H. C. Helgeson",2006,"amino acid, protein, and organic groups","Biogeosciences 3, 311-336",http://dx.doi.org/10.5194/bg-3-311-2006
-DLH06.1,"J. M. Dick, D. E. LaRowe and H. C. Helgeson",2006,"amino acids HKF parameters","Biogeosciences 3, 311-336",http://dx.doi.org/10.5194/bg-3-311-2006
-DLH06.2,"J. M. Dick, D. E. LaRowe and H. C. Helgeson",2006,"Gly-X-Gly tripeptides","Biogeosciences 3, 311-336",http://dx.doi.org/10.5194/bg-3-311-2006
HPT06,"B. Hawrylak, R. Palepu and P. R. Tremaine",2006,"methyldiethanolamine and methyldiethanolammonium chloride","J. Chem. Thermodynamics 38, 988-1007",http://dx.doi.org.ezproxy1.lib.asu.edu/10.1016/j.jct.2005.10.013
LH06a,"D. E. LaRowe and H. C. Helgeson",2006,"nucleic-acid bases, nucleosides, and nucleotides","Geochim. Cosmochim. Acta 70, 4680-4724",http://dx.doi.org/10.1016/j.gca.2006.04.010
+LH06a.1,"D. E. LaRowe and H. C. Helgeson",2006,"citric acid and citrate","Geochim. Cosmochim. Acta 70, 4680-4724",http://dx.doi.org/10.1016/j.gca.2006.04.010
LH06b,"D. E. LaRowe and H. C. Helgeson",2006,"Mg-complexed adenosine nucleotides (ATP), NAD, and NADP","Thermochim. Acta 448, 82-106",http://dx.doi.org/10.1016/j.tca.2006.06.008
LH06b.1,"D. E. LaRowe and H. C. Helgeson",2006,"pyridine and piperidine","Thermochim. Acta 448, 82-106",http://dx.doi.org/10.1016/j.tca.2006.06.008
+DLH06,"J. M. Dick, D. E. LaRowe and H. C. Helgeson",2006,"amino acid, protein, and organic groups","Biogeosciences 3, 311-336",http://dx.doi.org/10.5194/bg-3-311-2006
+DLH06.1,"J. M. Dick, D. E. LaRowe and H. C. Helgeson",2006,"amino acids HKF parameters","Biogeosciences 3, 311-336",http://dx.doi.org/10.5194/bg-3-311-2006
+DLH06.2,"J. M. Dick, D. E. LaRowe and H. C. Helgeson",2006,"Gly-X-Gly tripeptides","Biogeosciences 3, 311-336",http://dx.doi.org/10.5194/bg-3-311-2006
MNM+06,"J. Majzlan, A. Navrotsky et al.",2006,"coquimbite, ferricopiapite, rhomboclase","Eur. J. Mineral. 18, 175-186",http://dx.doi.org/10.1127/0935-1221/2006/0018-0175
-CHNOSZ.1,"J. M. Dick",2017,"GHS (T<sub>r</sub>) of the phase that is stable at 298.15 K was combined with H<sub>tr</sub> and the Cp coefficients to calculate the metastable GHS (T<sub>r</sub>) of the phases that are stable at higher temperatures.","CHNOSZ package documentation",http://chnosz.net
-CHNOSZ.2,"J. M. Dick",2017,"The standard molal Gibbs energies and enthalpies of formation from the elements and entropies at 25 °C and 1 bar of aqueous metal-amino acid (alanate or glycinate) complexes reported by @SK95 were recalculated by adding the differences between values reported by @AH97b and @DLH06 for alanate or glycinate.","CHNOSZ package documentation",http://chnosz.net
-CHNOSZ.3,"J. M. Dick",2017,pseudo-H<sub>4</sub>SiO<sub>4</sub>,"CHNOSZ package documentation",http://chnosz.net
-CHNOSZ.4,"J. M. Dick",2017,"AuCl4- renamed to AuCl4-3","CHNOSZ package documentation",http://chnosz.net
-CHNOSZ.5,"J. M. Dick",2017,"leucylglycine not in slop98.dat","CHNOSZ package documentation",http://chnosz.net
-CHNOSZ.6,"J. M. Dick",2017,"charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by @PSK99","CHNOSZ package documentation",http://chnosz.net
Dic07,"J. M. Dick",2007,"glutathione, cystine, and cystine sidechain","Ph.D. Dissertation, U.C. Berkeley",
MA07,"L. Marini and M. Accornero",2007,"metal-arsenate and metal-arsenite complexes","Environ. Geol. 52, 1343-1363",http://dx.doi.org/10.1007/s00254-006-0578-5
+SLOP07.1,"E. L. Shock et al.",2007,"corrected charge of Pu(Oxal)+2","slop07.dat computer data file",http://geopig.asu.edu/?q=tools
+SLOP07.2,"E. L. Shock et al.",2007,"high-temperature HKF parameters from @AP01","slop07.dat computer data file",http://geopig.asu.edu/?q=tools
Ric08,"L. Richard",2008,alkenes,"personal communication",
GM09,"K.-D. Grevel and J. Majzlan",2009,"kieserite, starkeyite, hexahydrite, and epsomite","Geochim. Cosmochim. Acta 73, 6805 - 6815",http://dx.doi.org/10.1016/j.gca.2009.08.005
HRMNS09,"H. C. Helgeson, L. Richard et al.",2009,kerogens,"Geochim. Cosmochim. Acta 73, 594-695",http://dx.doi.org/10.1016/j.gca.2008.03.004
@@ -101,9 +99,21 @@
MA10,"L. Marini and M. Accornero",2010,"corrected values","Environ. Earth Sci. 59, 1601-1606",http://dx.doi.org/10.1007/s12665-009-0369-x
Sch10,"M. Schulte",2010,"organic sulfides","Aquat. Geochem. 16, 621-637",http://dx.doi.org/10.1007/s10498-010-9102-3
RG11,"L. Richard and X. Gaona",2011,"organic iodine compounds","Geochim. Cosmochim. Acta 75, 7304-7350",http://dx.doi.org/10.1016/j.gca.2011.07.030
-LD12,"D. E. LaRowe and J. M. Dick",2012,"amino acids and protein groups","Geochim. Cosmochim. Acta 80, 70-91",http://10.1016/j.gca.2011.11.041
-LD12.1,"D. E. LaRowe and J. M. Dick",2012,"methionine and methionine sidechain GHS","Geochim. Cosmochim. Acta 80, 70-91",http://10.1016/j.gca.2011.11.041
+LD12,"D. E. LaRowe and J. M. Dick",2012,"4-hydroxyproline, 5-hydroxylysine, 4 dipeptides, and sidechain and backbone groups in proteins","Geochim. Cosmochim. Acta 80, 70-91",http://10.1016/j.gca.2011.11.041
+LD12.1,"D. E. LaRowe and J. M. Dick",2012,"updated and corrected parameters for cysteine, glycine, leucine, and methionine","Geochim. Cosmochim. Acta 80, 70-91",http://10.1016/j.gca.2011.11.041
+LD12.2,"D. E. LaRowe and J. M. Dick",2012,"methionine GHS","Geochim. Cosmochim. Acta 80, 70-91",http://10.1016/j.gca.2011.11.041
+LD12.3,"D. E. LaRowe and J. M. Dick",2012,"methionine sidechain GHS","Geochim. Cosmochim. Acta 80, 70-91",http://10.1016/j.gca.2011.11.041
DEH+13,"J. M. Dick, K. A. Evans et al.",2013,"phenanthrene and methylphenanthrene isomers","Geochim. Cosmochim. Acta 122, 247-266",http://dx.doi.org/10.1016/j.gca.2013.08.020
+SLOP15.1,"E. L. Shock et al.",2015,""Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements."","slop15.dat computer data file",http://geopig.asu.edu/?q=tools
+SLOP15.2,"E. L. Shock et al.",2015,""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."","slop15.dat computer data file",http://geopig.asu.edu/?q=tools
CS16,"P. A. Canovas III and E. L. Shock",2016,"citric acid cycle metabolites","Geochim. Cosmochim. Acta 195, 293-322",http://dx.doi.org/10.1016/j.gca.2016.08.028
-CS16.1,"P. A. Canovas III and E. L. Shock",2016,"citric acid species HKF a<sub>1</sub>-a<sub>4</sub> parameters","Geochim. Cosmochim. Acta 195, 293-322",http://dx.doi.org/10.1016/j.gca.2016.08.028
+CS16.1,"P. A. Canovas III and E. L. Shock",2016,"citric acid species HKF a<sub>1</sub>--a<sub>4</sub> parameters","Geochim. Cosmochim. Acta 195, 293-322",http://dx.doi.org/10.1016/j.gca.2016.08.028
UniProt,"The UniProt Consortium",2017,,"The UniProt knowledgebase",http://www.uniprot.org/
+CHNOSZ.1,"J. M. Dick",2017,"GHS (T<sub>r</sub>) of the phase that is stable at 298.15 K was combined with H<sub>tr</sub> and the Cp coefficients to calculate the metastable GHS (T<sub>r</sub>) of the phases that are stable at higher temperatures.","CHNOSZ package documentation",http://chnosz.net
+CHNOSZ.2,"J. M. Dick",2017,"alanate and glycinate: GHS as used by @DLH06","CHNOSZ package documentation",http://chnosz.net
+CHNOSZ.3,"J. M. Dick",2017,"metal-amino acid complexes: GHS were recalculated by adding the differences between values from @AH97b and @DLH06 for alanate or glycinate to the properties of the complexes reported by @SK95.","CHNOSZ package documentation",http://chnosz.net
+CHNOSZ.4,"J. M. Dick",2017,pseudo-H<sub>4</sub>SiO<sub>4</sub>,"CHNOSZ package documentation",http://chnosz.net
+CHNOSZ.5,"J. M. Dick",2017,"AuCl4- renamed to AuCl4-3","CHNOSZ package documentation",http://chnosz.net
+CHNOSZ.6,"J. M. Dick",2017,"dipeptides not included in slop files after slop98.dat","CHNOSZ package documentation",http://chnosz.net
+CHNOSZ.7,"J. M. Dick",2017,"charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by @PSK99","CHNOSZ package documentation",http://chnosz.net
+CHNOSZ.8,"J. M. Dick",2017,"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","CHNOSZ package documentation",http://chnosz.net
Modified: pkg/CHNOSZ/data/thermo.R
===================================================================
--- pkg/CHNOSZ/data/thermo.R 2017-03-03 16:49:59 UTC (rev 180)
+++ pkg/CHNOSZ/data/thermo.R 2017-03-04 07:24:47 UTC (rev 181)
@@ -10,7 +10,7 @@
local({
# create obigt data frame
sources_aq <- paste0(c("H2O", "Shock", "Amend", "Schulte", "LaRowe", "Dick",
- "Tremaine", "Marini", "Canovas", "CHNOSZ"), "_aq")
+ "Tremaine", "Marini", "CHNOSZ"), "_aq")
sources_cr <- paste0(c("Helgeson", "Shock", "Tardy", "Richard", "Majzlan", "LaRowe", "Other"), "_cr")
sources_liq <- paste0(c("Richard", "LaRowe"), "_liq")
sources_gas <- paste0(c("Wagman", "Shock", "Richard", "Other"), "_gas")
Modified: pkg/CHNOSZ/inst/NEWS
===================================================================
--- pkg/CHNOSZ/inst/NEWS 2017-03-03 16:49:59 UTC (rev 180)
+++ pkg/CHNOSZ/inst/NEWS 2017-03-04 07:24:47 UTC (rev 181)
@@ -1,4 +1,4 @@
-CHANGES IN CHNOSZ 1.0.8-70 (2017-03-03)
+CHANGES IN CHNOSZ 1.0.8-71 (2017-03-04)
---------------------------------------
DOCUMENTATION:
@@ -101,8 +101,13 @@
NEW AND OLD DATA:
- Split OBIGT.csv and OBIGT-2.csv into multiple files according to
- author names. All files are now under extdata/OBIGT/.
+ author names. All files are now under extdata/OBIGT/. Conflicting data
+ from OBIGT-2.csv were removed (see below).
+- Citations in OBIGT now have a suffix (e.g. [S92] or [S98]) if the data
+ were first present in sprons92.dat from SUPCRT, slop98.dat, or later
+ versions of the slop data files (http://geopig.asu.edu/?q=tools).
+
- Canovas_aq.csv: Add data for citric acid cycle metabolites from Canovas and
Shock, 2016.
@@ -124,19 +129,23 @@
used in tests, examples, or vignettes, from OBIGT-2.csv to
extdata/thermo (Ste01.csv and BZA10.csv).
-- Remove other conflicting datasets previously in OBIGT-2.csv (21
- sources).
+- Remove other conflicting datasets (i.e. that provide different data
+ for a species already in the database) previously listed in
+ OBIGT-2.csv (21 sources).
- Replace GHS for iron (c2, c3) calculated in CHNOSZ with values derived
from sprons92.dat.
-- extdata: Add fasta/rubisco.fasta and cpetc/*.csv files SS98_Fig5a,
- SS98_Fig5b, PM90 (all used in anintro.Rmd).
-
- Replace data for sulfur (cr) from Gurrieri, 1996, personal
communication with that "as used by" McCollom and Shock, 1997 (from
slop98.dat).
+- Update selected nonelectrolytes with data from Plyasunov and Shock,
+ 2001, as listed in slop07.dat (http://geopig.asu.edu/?q=tools).
+
+- extdata: Add fasta/rubisco.fasta and cpetc/*.csv files SS98_Fig5a,
+ SS98_Fig5b, PM90 (all used in anintro.Rmd).
+
BUG FIXES:
- Correct charge (-2) of NAD(red)-2 in LaRowe_aq.csv. Thanks to Peter
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/Amend_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/Amend_aq.csv 2017-03-03 16:49:59 UTC (rev 180)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/Amend_aq.csv 2017-03-04 07:24:47 UTC (rev 181)
@@ -7,7 +7,7 @@
"aspartic acid",Asp,C4H7NO4,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-172510,-226340,55.22,32.4,74.7,18.96,3.05,-6.62,-2.23,58.1,-11.9,0.17,0
aspartate,Asp-,C4H6NO4-,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-167170,-224540,43.34,2.7,64.8,16.96,5.77,10.11,-6.37,56.3,-15.3,2.47,0
cysteine,Cys,C3H7NO2S,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-80330,-124070,46.32,47.1,73.5,18.14,2.4,9.31,-4.97,59.8,-5.6,0.15,0
-cysteinate,Cys-,C3H6NO2S-,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-68920,-115440,37.01,19.1,60.6,14.43,5.11,12.35,-3.71,61,-9.5,2.48,0
+cysteinate,Cys-,C3H6NO2S-,aq,"AH97b [S07]","DLH06.1 [S07]",28.Nov.06,-68920,-115440,37.01,19.1,60.6,14.44,5.08,12.24,-3.68,61,-9.5,2.59,0
glutamine,Gln,C5H10N2O3,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-126280,-191860,62.41,43.8,93.7,23.22,3.58,5.44,-5.23,68.6,-11.4,0.18,0
"glutamic acid",Glu,C5H9NO4,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-173050,-234820,61.2,43.5,90.2,22.3,4.23,6.55,-5.84,65.2,-10,0.15,0
glutamate,Glu-,C5H8NO4-,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-167210,-234150,43.86,7.6,80,20.49,6.96,10.86,-7.02,47.6,-7.8,2.65,0
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/CHNOSZ_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/CHNOSZ_aq.csv 2017-03-03 16:49:59 UTC (rev 180)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/CHNOSZ_aq.csv 2017-03-04 07:24:47 UTC (rev 181)
@@ -1,2 +1,2 @@
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
-pseudo-H4SiO4,NA,H4SiO4,aq,CHNOSZ.3,NA,18.Feb.17,-312565,-346409,51.4246,-40.0964,52.1998,89.2031,-176.5071,-452.1431,101.36051,67.0854,-52.0776,0.1215745,0
+pseudo-H4SiO4,NA,H4SiO4,aq,CHNOSZ.4,NA,18.Feb.17,-312565,-346409,51.4246,-40.0964,52.1998,89.2031,-176.5071,-452.1431,101.36051,67.0854,-52.0776,0.1215745,0
Deleted: pkg/CHNOSZ/inst/extdata/OBIGT/Canovas_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/Canovas_aq.csv 2017-03-03 16:49:59 UTC (rev 180)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/Canovas_aq.csv 2017-03-04 07:24:47 UTC (rev 181)
@@ -1,25 +0,0 @@
-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
-"cis-aconitic acid",NA,C6H6O6,aq,CS16,NA,21.Dec.16,-236200,-291400,63.9,64,108.7,16.5766,30.8449,-2.4072,-4.0541,59.7379,1.3622,-0.164,0
-H2-cis-aconitate,NA,C6H5O6-,aq,CS16,NA,21.Dec.16,-233600,-290480,58.2,37.6,98.2,15.4873,28.376,-1.8452,-3.9521,51.8298,-3.6503,0.7477,-1
-H-cis-aconitate-2,NA,C6H4O6-2,aq,CS16,NA,21.Dec.16,-227700,-289900,40.4,-1.7,86.8,14.6306,26.4342,-1.4046,-3.8718,30.3757,-4.1266,2.601,-2
-cis-aconitate-3,NA,C6H3O6-3,aq,CS16,NA,21.Dec.16,-218970,-290700,8.4,-52.6,69.8,13.0954,22.9544,-0.6139,-3.7279,-0.2807,-4.7435,4.6843,-3
-"isocitric acid",NA,C6H8O7,aq,CS16,NA,21.Dec.16,-295880,-363960,76.4,74.5,114.3,17.3743,32.653,-2.817,-4.1289,68.8768,2.3996,-0.082,0
-H2-isocitrate,NA,C6H7O7-,aq,CS16,NA,21.Dec.16,-291390,-362960,64.7,48.1,103.8,16.2126,30.0199,-2.2197,-4.02,61.1741,-3.523,0.6493,-1
-H-isocitrate-2,NA,C6H6O7-2,aq,CS16,NA,21.Dec.16,-284960,-362380,45.1,8.8,92.4,15.3672,28.1034,-1.783,-3.9408,39.977,-3.9993,2.5298,-2
-isocitrate-3,NA,C6H5O7-3,aq,CS16,NA,21.Dec.16,-276230,-363180,13.1,-42.1,75.4,13.8316,24.623,-0.9928,-3.7969,9.3108,-4.6163,4.6132,-3
-"a-ketoglutaric acid",NA,C5H6O5,aq,CS16,NA,21.Dec.16,-201800,-245700,76.1,39.9,95.7,14.8287,26.8831,-1.5061,-3.8903,41.2055,-1.0189,-0.084,0
-H-a-ketoglutarate,NA,C5H5O5-,aq,CS16,NA,21.Dec.16,-198800,-242300,77.1,2.9,88.9,14.1054,25.2437,-1.1337,-3.8226,15.3765,-4.0709,0.4615,-1
-a-ketoglutarate-2,NA,C5H4O5-2,aq,CS16,NA,21.Dec.16,-191800,-240400,60.1,-49.9,82.7,13.9562,24.9058,-1.057,-3.8086,-19.3472,-4.7108,2.3026,-2
-H-succinate,NA,C4H5O4-,aq,CS16,NA,21.Dec.16,-172060,-217350,45.2,9.3,69.99,11.6617,19.7057,0.1226,-3.5935,26.1173,-3.9932,0.9446,-1
-succinate-2,NA,C4H4O4-2,aq,CS16,NA,21.Dec.16,-164380,-217350,19.5,-50.5,56.32,10.4577,15.8622,3.5716,-3.4346,-14.0383,-4.718,2.917,-2
-"fumaric acid",NA,C4H4O4,aq,CS16,NA,21.Dec.16,-154820,-186260,60.62,47,77.9,12.3542,21.2748,-0.2318,-3.6585,45.951,-0.3174,-0.186,0
-H-fumarate,NA,C4H3O4-,aq,CS16,NA,21.Dec.16,-150600,-186150,46.83,10,65.4,11.0637,18.3498,0.4327,-3.5376,26.4785,-3.9848,0.9199,-1
-fumarate-2,NA,C4H2O4-2,aq,CS16,NA,21.Dec.16,-144320,-186830,23.48,-42.8,51.7,9.9248,15.7683,1.0191,-3.4309,-7.3722,-4.6247,2.8572,-2
-"malic acid",NA,C4H6O5,aq,CS16,NA,21.Dec.16,-213530,-259310,68.21,56.43,82.22,12.9644,22.6577,-0.5461,-3.7157,53.9427,0.6143,-0.136,0
-H-malate,NA,C4H5O5-,aq,CS16,NA,21.Dec.16,-208810,-258610,54.75,19.4,75.4,12.3867,21.3482,-0.249,-3.6615,34.5541,-3.8709,0.8,-1
-malate-2,NA,C4H4O5-2,aq,CS16,NA,21.Dec.16,-201860,-258890,30.48,-33.4,69.19,12.2779,21.1017,-0.1928,-3.6513,0.8264,-4.5108,2.7512,-2
-"oxaloacetic acid",NA,C4H4O5,aq,CS16,NA,21.Dec.16,-200000,-235100,72.9,29.1,79.1,12.5492,21.7168,-0.3324,-3.6768,32.3818,-2.0859,-0.105,0
-H-oxaloacetate,NA,C4H3O5-,aq,CS16,NA,21.Dec.16,-196600,-231300,74,-7.9,72.3,11.8516,20.1357,0.0269,-3.6114,5.2703,-4.2017,0.5084,-1
-oxaloacetate-2,NA,C4H2O5-2,aq,CS16,NA,21.Dec.16,-190600,-230300,57.2,-60.7,66.1,11.7014,19.7949,0.1041,-3.5973,-29.4812,-4.8417,2.3465,-2
-"pyruvic acid",NA,CH3COCOOH,aq,CS16,NA,21.Dec.16,-117000,-140300,62.1,36.3,64.6,10.5381,17.1584,0.7032,-3.4883,37.4903,-1.3746,-0.176,0
-pyruvate,NA,CH3COCOO-,aq,CS16,NA,21.Dec.16,-113600,-137400,60.4,-3.7,51.5,9.0836,13.862,1.4526,-3.3521,11.2428,-4.1508,0.7144,-1
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/Dick_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/Dick_aq.csv 2017-03-03 16:49:59 UTC (rev 180)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/Dick_aq.csv 2017-03-04 07:24:47 UTC (rev 181)
@@ -1,43 +1,45 @@
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
-[Ala],NA,CH3,aq,DLH06,NA,25.Aug.06,-3936,-13290,16.85,35.671,26.864,5.43,3.6,4.39,-1.92,27.9,3.6,-0.05,0
-[Arg],NA,C4H10N3,aq,DLH06,NA,25.Aug.06,31624,-20730,54.75,74.167,105.825,18.08,13.39,50.81,-10.09,73.2,-1.9,-0.53,0
-[Arg+],NA,C4H11N3+,aq,DLH06,NA,25.Aug.06,14943,-35670,60.59,79.677,88.906,22.25,2.08,2.69,-3.38,82.2,1,0.5,0
-[Asn],NA,C2H4NO,aq,DLH06,NA,25.Aug.06,-40615,-63490,35.9,32.847,43.826,10.36,4.23,0.99,-3.04,34.9,-1.1,-0.02,0
-[Asp],NA,C2H3O2,aq,DLH06,NA,25.Aug.06,-87635,-107130,33.24,34.405,41.116,9.49,4.91,-9.39,-0.46,36.5,-1.3,-0.06,0
-[Asp-],NA,C2H2O2-,aq,DLH06,NA,25.Aug.06,-82293,-105330,21.36,4.742,31.224,7.49,7.63,7.34,-4.6,34.7,-4.7,2.24,0
-[Cys],NA,CH3S,aq,DLH06,NA,25.Aug.06,4545,-4860,24.34,49.089,39.913,8.67,4.26,6.54,-3.2,38.2,5,-0.08,0
-[Cys-],NA,CH2S-,aq,DLH06,NA,25.Aug.06,15950,3770,15.03,21.137,26.985,4.96,6.97,9.58,-1.94,39.4,1.1,2.25,0
-[Gln],NA,C3H6NO,aq,DLH06,NA,25.Aug.06,-41404,-72650,40.43,45.83,60.078,13.75,5.44,2.67,-3.46,47,-0.8,-0.05,0
-[Glu],NA,C3H5O2,aq,DLH06,NA,25.Aug.06,-88177,-115610,39.22,45.548,56.621,12.83,6.09,3.78,-4.07,43.6,0.6,-0.08,0
-[Glu-],NA,C3H4O2-,aq,DLH06,NA,25.Aug.06,-82337,-114940,21.88,9.643,46.365,11.02,8.82,8.09,-5.25,26,2.8,2.42,0
-[Gly],NA,H,aq,DLH06,NA,25.Aug.06,-6075,-5570,17.31,11.371,9.606,1.83,2.57,1.22,-1.27,6.9,2.2,0,0
-[His],NA,C4H5N2,aq,DLH06,NA,25.Aug.06,36456,11010,44.02,58.213,65.753,14.85,6.66,4.75,-4.28,60,-0.7,0.04,0
-[His+],NA,C4H6N2+,aq,DLH06,NA,25.Aug.06,28175,3960,48.15,61.095,63.454,17.17,-1.54,-3.65,-1.3,66.4,-1.4,0.27,0
-[Ile],NA,C4H9,aq,DLH06,NA,25.Aug.06,2886,-32390,27.72,93.6,72.204,15.02,8.41,15.39,-5.99,78.1,7,-0.14,0
-[Leu],NA,C4H9,aq,DLH06,NA,25.Aug.06,675,-34390,28.43,97.21,74.2,15.21,9.37,17.16,-6.6,81.1,7.3,-0.14,0
-[Lys],NA,C4H10N,aq,DLH06,NA,25.Aug.06,5657,-37650,39.3,65.848,75.048,15.09,10.16,21.66,-7.76,65,-0.3,-0.16,0
-[Lys+],NA,C4H11N+,aq,DLH06,NA,25.Aug.06,-8014,-51160,39.84,69.955,73.89,19.15,0.35,1.7,-2.22,73.6,2.6,0.98,0
-[Phe],NA,C7H7,aq,DLH06,NA,25.Aug.06,35444,10310,34.62,95.834,88.545,18.8,10.66,16.57,-7.61,86.5,4.1,-0.11,0
-[Pro],NA,C3H5,aq,DLH06,NA,25.Aug.06,11314,-4890,27.85,45.055,49.049,9.92,6.73,9.11,-3.91,42,1.1,-0.09,0
-[Ser],NA,CH3O,aq,DLH06,NA,25.Aug.06,-39054,-53210,25.26,29.794,27.042,6.22,2.59,1.1,-1.72,26.9,1.2,-0.05,0
-[Thr],NA,C2H5O,aq,DLH06,NA,25.Aug.06,-34956,-59730,22.25,52.106,44.03,9.47,4.69,6.1,-3.1,43.9,3.5,-0.12,0
-[Trp],NA,C9H8N,aq,DLH06,NA,25.Aug.06,58053,21620,37.98,101.619,110.045,24.44,11.07,12.01,-7.59,95.2,2.8,-0.08,0
-[Tyr],NA,C7H7O,aq,DLH06,NA,25.Aug.06,-6924,-38530,37.43,82.218,90.904,20.59,10.35,5.59,-6.81,84.6,-1.8,-0.14,0
-[Tyr-],NA,C7H6O-,aq,DLH06,NA,25.Aug.06,5495,-30210,23.68,53.196,78.168,16.87,12.35,13.65,-5.82,87.4,-5.4,2.55,0
-[Val],NA,C3H7,aq,DLH06,NA,25.Aug.06,-456,-27210,23.7,76.004,57.279,11.88,6.34,11.81,-4.35,62.2,6.3,-0.11,0
-[AABB],NA,C2H4NO2,aq,DLH06,NA,25.Aug.06,-84875,-119210,21.98,-2.036,33.585,9.47,-1.86,2.77,-1.77,21.6,-10.6,0.23,0
-[AABB+],NA,C2H5NO2+,aq,DLH06,NA,25.Aug.06,-88003,-119580,31.23,28.596,36.219,11.5,-4.58,-13.96,2.37,42.1,-4,0.59,0
-[AABB-],NA,C2H3NO2-,aq,DLH06,NA,25.Aug.06,-71967,-108690,13.97,6.95,37.165,13.2,0.37,-18.69,0.15,68.7,-17.7,2.83,0
-[UPBB],NA,C2H2NO,aq,DLH06,NA,25.Aug.06,-21436,-45220,1.62,-4.496,26.296,8.1,-3.75,-6.73,1.13,11.2,-7.5,0.05,0
-[-CH2-],NA,CH2,aq,DLH06,NA,25.Aug.06,2240,-5670,6.07,20.7,16,3.49,2.15,3.09,-1.7,16,2.3,0,0
-[-CH3],NA,CH3,aq,DLH06,NA,25.Aug.06,-2190,-12460,13.78,35.8,27.1,5.55,3.6,3.96,-1.92,31.5,1.9,-0.05,0
-[-CHCH3-],NA,C2H4,aq,DLH06,NA,25.Aug.06,3470,-12480,11.71,39.9,31.2,6.2,3.62,10.12,-2.98,30.1,4.4,-0.09,0
-[-CH2NH2],NA,CH4N,aq,DLH06,NA,31.Aug.06,7040,-12430,21.44,22.6,29.3,5.55,3.71,9.49,-2.66,25.9,-2.5,-0.19,0
-[-CH2OH],NA,CH3O,aq,DLH06,NA,25.Aug.06,-41530,-56790,21.57,28.5,26.7,5.86,2.59,3.03,-1.72,26.2,0.9,-0.05,0
-[-CONH2],NA,CH2NO,aq,DLH06,NA,25.Aug.06,-46550,-61420,30.14,5,28.2,7.02,1.14,-5.03,-0.06,14.5,-4.9,-0.05,0
-[-COOH],NA,CHO2,aq,DLH06,NA,25.Aug.06,-92570,-104380,26.41,5.3,24.5,5.82,1.79,-2.4,-0.67,12.9,-4.1,-0.08,0
-[-C6H5],NA,C6H5,aq,DLH06,NA,25.Aug.06,31660,15170,31.02,75.1,72.6,15.33,8.51,13.47,-5.91,70.4,1.8,-0.11,0
-[di.corr],NA,C0,aq,DLH06,NA,25.Aug.06,0,0,0,-13.5,3.2,0.06,-1.48,-0.05,2.32,-0.1,-6.7,-0.02,0
+methionine,Met,C5H11NO2S,aq,DLH06.1 [S07],LD12.2 [S15],10.Jul.15,-76959.8,-135210.3,62.81,70.7,105.4,24.95,6.9,13.59,-7.77,85.3,-6.6,0.13,0
+[Ala],NA,CH3,aq,DLH06 [S15],NA,25.Aug.06,-3936,-13290,16.85,35.671,26.864,5.43,3.6,4.39,-1.92,27.9,3.6,-0.05,0
+[Arg],NA,C4H10N3,aq,DLH06 [S15],NA,25.Aug.06,31624,-20730,54.75,74.167,105.825,18.08,13.39,50.81,-10.09,73.2,-1.9,-0.53,0
+[Arg+],NA,C4H11N3+,aq,DLH06 [S15],NA,25.Aug.06,14943,-35670,60.59,79.677,88.906,22.25,2.08,2.69,-3.38,82.2,1,0.5,0
+[Asn],NA,C2H4NO,aq,DLH06 [S15],NA,25.Aug.06,-40615,-63490,35.9,32.847,43.826,10.36,4.23,0.99,-3.04,34.9,-1.1,-0.02,0
+[Asp],NA,C2H3O2,aq,DLH06 [S15],NA,25.Aug.06,-87635,-107130,33.24,34.405,41.116,9.49,4.91,-9.39,-0.46,36.5,-1.3,-0.06,0
+[Asp-],NA,C2H2O2-,aq,DLH06 [S15],NA,25.Aug.06,-82293,-105330,21.36,4.742,31.224,7.49,7.63,7.34,-4.6,34.7,-4.7,2.24,0
+[Cys],NA,CH3S,aq,DLH06 [S15],NA,25.Aug.06,4545,-4860,24.34,49.089,39.913,8.67,4.26,6.54,-3.2,38.2,5,-0.08,0
+[Cys-],NA,CH2S-,aq,DLH06 [S15],NA,25.Aug.06,15950,3770,15.03,21.137,26.985,4.96,6.97,9.58,-1.94,39.4,1.1,2.25,0
+[Gln],NA,C3H6NO,aq,DLH06 [S15],NA,25.Aug.06,-41404,-72650,40.43,45.83,60.078,13.75,5.44,2.67,-3.46,47,-0.8,-0.05,0
+[Glu],NA,C3H5O2,aq,DLH06 [S15],NA,25.Aug.06,-88177,-115610,39.22,45.548,56.621,12.83,6.09,3.78,-4.07,43.6,0.6,-0.08,0
+[Glu-],NA,C3H4O2-,aq,DLH06 [S15],NA,25.Aug.06,-82337,-114940,21.88,9.643,46.365,11.02,8.82,8.09,-5.25,26,2.8,2.42,0
+[Gly],NA,H,aq,DLH06 [S15],NA,25.Aug.06,-6075,-5570,17.31,11.371,9.606,1.83,2.57,1.22,-1.27,6.9,2.2,0,0
+[His],NA,C4H5N2,aq,DLH06 [S15],NA,25.Aug.06,36456,11010,44.02,58.213,65.753,14.85,6.66,4.75,-4.28,60,-0.7,0.04,0
+[His+],NA,C4H6N2+,aq,DLH06 [S15],NA,25.Aug.06,28175,3960,48.15,61.095,63.454,17.17,-1.54,-3.65,-1.3,66.4,-1.4,0.27,0
+[Ile],NA,C4H9,aq,DLH06 [S15],NA,25.Aug.06,2886,-32390,27.72,93.6,72.204,15.02,8.41,15.39,-5.99,78.1,7,-0.14,0
+[Leu],NA,C4H9,aq,DLH06 [S15],NA,25.Aug.06,675,-34390,28.43,97.21,74.2,15.21,9.37,17.16,-6.6,81.1,7.3,-0.14,0
+[Lys],NA,C4H10N,aq,DLH06 [S15],NA,25.Aug.06,5657,-37650,39.3,65.848,75.048,15.09,10.16,21.66,-7.76,65,-0.3,-0.16,0
+[Lys+],NA,C4H11N+,aq,DLH06 [S15],NA,25.Aug.06,-8014,-51160,39.84,69.955,73.89,19.15,0.35,1.7,-2.22,73.6,2.6,0.98,0
+[Met],NA,C3H7S,aq,DLH06 [S15],LD12.3,10.Jul.15,7911.1,-16001.4,40.82,72.739,71.832,15.48,8.76,10.82,-6,63.7,4,-0.1,0
+[Phe],NA,C7H7,aq,DLH06 [S15],NA,25.Aug.06,35444,10310,34.62,95.834,88.545,18.8,10.66,16.57,-7.61,86.5,4.1,-0.11,0
+[Pro],NA,C3H5,aq,DLH06 [S15],NA,25.Aug.06,11314,-4890,27.85,45.055,49.049,9.92,6.73,9.11,-3.91,42,1.1,-0.09,0
+[Ser],NA,CH3O,aq,DLH06 [S15],NA,25.Aug.06,-39054,-53210,25.26,29.794,27.042,6.22,2.59,1.1,-1.72,26.9,1.2,-0.05,0
[TRUNCATED]
To get the complete diff run:
svnlook diff /svnroot/chnosz -r 181
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