[CHNOSZ-commits] r180 - in pkg/CHNOSZ: . data inst inst/extdata/OBIGT inst/extdata/supcrt tests/testthat vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Fri Mar 3 17:50:00 CET 2017
Author: jedick
Date: 2017-03-03 17:49:59 +0100 (Fri, 03 Mar 2017)
New Revision: 180
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/data/refs.csv
pkg/CHNOSZ/inst/NEWS
pkg/CHNOSZ/inst/extdata/OBIGT/Amend_aq.csv
pkg/CHNOSZ/inst/extdata/OBIGT/LaRowe_aq.csv
pkg/CHNOSZ/inst/extdata/OBIGT/Schulte_aq.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/supcrt/compare.R
pkg/CHNOSZ/inst/extdata/supcrt/newnames.csv
pkg/CHNOSZ/inst/extdata/supcrt/read.supcrt.R
pkg/CHNOSZ/tests/testthat/test-info.R
pkg/CHNOSZ/vignettes/anintro.Rmd
pkg/CHNOSZ/vignettes/eos-regress.Rmd
pkg/CHNOSZ/vignettes/obigt.Rmd
pkg/CHNOSZ/vignettes/obigt.bib
Log:
obigt.Rmd: document slop07.dat additions
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2017-03-02 13:42:25 UTC (rev 179)
+++ pkg/CHNOSZ/DESCRIPTION 2017-03-03 16:49:59 UTC (rev 180)
@@ -1,6 +1,6 @@
-Date: 2017-03-02
+Date: 2017-03-03
Package: CHNOSZ
-Version: 1.0.8-69
+Version: 1.0.8-70
Title: Chemical Thermodynamics and Activity Diagrams
Author: Jeffrey Dick
Maintainer: Jeffrey Dick <j3ffdick at gmail.com>
Modified: pkg/CHNOSZ/data/refs.csv
===================================================================
--- pkg/CHNOSZ/data/refs.csv 2017-03-02 13:42:25 UTC (rev 179)
+++ pkg/CHNOSZ/data/refs.csv 2017-03-03 16:49:59 UTC (rev 180)
@@ -26,7 +26,7 @@
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
-Sho93,"E. L. Shock",1993,ethylacetate,"Geochim. Cosmochim. Acta 57, 3341-3349",http://dx.doi.org/10.1016/0016-7037(93)90542-5
+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
SM93,"E. L. Shock and W. B. McKinnon",1993,"CO, HCN, urea","Icarus 106, 464-477",http://dx.doi.org/10.1006/icar.1993.1185
@@ -59,17 +59,21 @@
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
+MS99,"W. M. Murphy and E. L. Shock",1999,"actinides","Rev. Mineral. Geochem. 38, 221-253",http://rimg.geoscienceworld.org/content/38/1/221
PSK99,"P. Prapaipong, E. L. Shock and C. M. Koretsky",1999,"metal-dicarboxylate complexes","Geochim. Cosmochim. Acta 63, 2547-2577",http://dx.doi.org/10.1016/S0016-7037(99)00146-5
SAJ00,"R. E. Stoffregen, C. N. Alpers and J. L. Jambor",2000,"jarosite, natroalunite, and natrojarosite","Rev. Mineral. Geochem. 40, 453-479",http://dx.doi.org/10.2138/rmg.2000.40.9
AP01,"J. P. Amend and A. V. Plyasunov",2001,carbohydrates,"Geochim. Cosmochim. Acta 65, 3901-3917",http://dx.doi.org/10.1016/S0016-7037(01)00707-4
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,cyclohexane,"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,"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
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,"nonelectrolytes HKF heat capacity parameters","Geochim. Cosmochim. Acta 65, 3919-3930",http://dx.doi.org/10.1016/S0016-7037(01)00717-7
+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
@@ -85,6 +89,9 @@
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
Ric08,"L. Richard",2008,alkenes,"personal communication",
Modified: pkg/CHNOSZ/inst/NEWS
===================================================================
--- pkg/CHNOSZ/inst/NEWS 2017-03-02 13:42:25 UTC (rev 179)
+++ pkg/CHNOSZ/inst/NEWS 2017-03-03 16:49:59 UTC (rev 180)
@@ -1,4 +1,4 @@
-CHANGES IN CHNOSZ 1.0.8-69 (2017-03-02)
+CHANGES IN CHNOSZ 1.0.8-70 (2017-03-03)
---------------------------------------
DOCUMENTATION:
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/Amend_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/Amend_aq.csv 2017-03-02 13:42:25 UTC (rev 179)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/Amend_aq.csv 2017-03-03 16:49:59 UTC (rev 180)
@@ -1,40 +1,40 @@
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
-alanine,Ala,C3H7NO2,aq,AH97b,DLH06.1,25.Aug.06,-88810,-132500,38.83,33.6,60.4,14.9,1.74,7.16,-3.69,49.5,-7,0.18,0
-arginine,Arg,C6H14N4O2,aq,AH97b,DLH06.1,25.Aug.06,-57360,-143060,80.06,67.4,123.9,28.83,8.21,7.2,-5.95,94.8,-12.5,0.22,0
-argininium,Arg+,C6H15N4O2+,aq,AH97b,DLH06.1,25.Aug.06,-69930,-154880,82.57,77.6,122.5,31.72,0.22,5.46,-5.15,103.8,-9.6,0.73,0
-argininate,Arg-,C6H13N4O2-,aq,AH97b,DLH06.1,25.Aug.06,-40340,-129420,68.72,81.1,143,31.28,13.76,32.12,-9.94,141.9,-19.6,2.3,0
-asparagine,Asn,C4H8N2O3,aq,AH97b,DLH06.1,25.Aug.06,-125490,-182700,57.88,30.8,77.4,19.83,2.37,3.76,-4.81,56.5,-11.7,0.21,0
-"aspartic acid",Asp,C4H7NO4,aq,AH97b,DLH06.1,25.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,DLH06.1,25.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,DLH06.1,25.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,DLH06.1,25.Aug.06,-68920,-115440,37.01,19.1,60.6,14.43,5.11,12.35,-3.71,61,-9.5,2.48,0
-glutamine,Gln,C5H10N2O3,aq,AH97b,DLH06.1,25.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,DLH06.1,25.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,DLH06.1,25.Aug.06,-167210,-234150,43.86,7.6,80,20.49,6.96,10.86,-7.02,47.6,-7.8,2.65,0
-glycine,Gly,C2H5NO2,aq,AH97b,DLH06.1,25.Aug.06,-90950,-124780,39.29,9.3,43.2,11.3,0.71,3.99,-3.04,28.5,-8.4,0.23,0
-glycinium,Gly+,C2H6NO2+,aq,AH97b,DLH06.1,25.Aug.06,-94160,-125720,46.91,40,56.4,19.57,-7.58,-40.35,5.41,49,-1.8,0.59,0
-histidine,His,C6H9N3O2,aq,AH97b,DLH06.1,25.Aug.06,-48420,-108200,66,56.2,99.3,24.32,4.8,7.52,-6.05,81.6,-11.3,0.27,0
-histidinium,His+,C6H10N3O2+,aq,AH97b,DLH06.1,25.Aug.06,-56700,-115250,70.13,59.1,97,26.64,-3.4,-0.88,-3.07,88,-12,0.5,0
-isoleucine,Ile,C6H13NO2,aq,AH97b,DLH06.1,25.Aug.06,-81990,-151600,49.7,91.6,105.8,24.49,6.55,18.16,-7.76,99.7,-3.6,0.09,0
-leucine,Leu,C6H13NO2,aq,AH97b,DLH06.1,25.Aug.06,-84200,-153600,50.41,95.2,107.8,24.68,7.51,19.93,-8.37,102.7,-3.3,0.09,0
-lysine,Lys,C6H14N2O2,aq,AH97b,DLH06.1,25.Aug.06,-80680,-159330,57.91,63.8,108.6,24.56,8.3,24.43,-9.53,86.6,-10.9,0.07,0
-lysinium,Lys+,C6H15N2O2+,aq,AH97b,DLH06.1,25.Aug.06,-92890,-170370,61.82,67.9,107.5,28.62,-1.51,4.47,-3.99,95.2,-8,1.21,0
-lysinate,Lys-,C6H13N2O2-,aq,AH97b,DLH06.1,25.Aug.06,-66310,-146340,53.27,72.8,112.2,28.29,10.53,2.97,-7.61,133.7,-18,2.67,0
-phenylalanine,Phe,C9H11NO2,aq,AH97b,DLH06.1,25.Aug.06,-49430,-108900,56.6,93.8,122.1,28.27,8.8,19.34,-9.38,108.1,-6.5,0.12,0
-proline,Pro,C5H9NO2,aq,AH97b,DLH06.1,25.Aug.06,-73560,-124100,49.83,43,82.6,19.39,4.87,11.88,-5.68,63.6,-9.5,0.14,0
-serine,Ser,C3H7NO3,aq,AH97b,DLH06.1,25.Aug.06,-123930,-172420,47.24,27.8,60.6,15.69,0.73,3.87,-3.49,48.5,-9.4,0.18,0
-threonine,Thr,C4H9NO3,aq,AH97b,DLH06.1,25.Aug.06,-119830,-178940,44.23,50.1,77.6,18.94,2.83,8.87,-4.87,65.5,-7.1,0.11,0
-tryptophan,Trp,C11H12N2O2,aq,AH97b,DLH06.1,25.Aug.06,-26820,-97590,59.96,99.6,143.6,33.91,9.21,14.78,-9.36,116.8,-7.8,0.15,0
-tyrosine,Tyr,C9H11NO3,aq,AH97b,DLH06.1,25.Aug.06,-91800,-157740,59.41,80.2,124.5,30.06,8.49,8.36,-8.58,106.2,-12.4,0.09,0
-tyrosinate,Tyr-,C9H10NO3-,aq,AH97b,DLH06.1,25.Aug.06,-79380,-149420,45.66,51.2,111.8,26.34,10.49,16.42,-7.59,109,-16,2.78,0
-valine,Val,C5H11NO2,aq,AH97b,DLH06.1,25.Aug.06,-85330,-146420,45.68,74,90.9,21.35,4.48,14.58,-6.12,83.8,-4.3,0.12,0
-xylose,xylose,C5H10O5,aq,AP01,NA,24.Aug.06,-179371.414913958,-249937.858508604,48.7332695984704,65.9655831739962,95.7,22.5860420650096,0.90822179732314,4.78011472275335,-2.77246653919694,90.9177820267686,-17.5908221797323,-1.31453154875717,0
-arabinose,arabinose,C5H10O5,aq,AP01,NA,24.Aug.06,-177397.227533461,-249471.797323136,43.6663479923518,67.1606118546845,93.3,22.538240917782,0.81261950286807,3.99139579349904,-3.48948374760994,93.7619502868069,-18.4034416826004,-1.31453154875717,0
-lyxose,lyxose,C5H10O5,aq,AP01,NA,24.Aug.06,-179048.757170172,-250164.913957935,47.0841300191205,67.3996175908222,94.2,22.6577437858509,1.2906309751434,1.7925430210325,-3.10707456978967,93.9292543021032,-18.4034416826004,-1.31453154875717,0
-xylulose,xylulose,C5H10O5,aq,AP01,NA,24.Aug.06,-178334.13001912,-246092.256214149,58.1500956022945,76.2428298279159,94.7,22.3231357552581,1.91204588910134,5.32982791586998,-3.58508604206501,102.772466539197,-18.4034416826004,-1.31453154875717,0
-ribulose,ribulose,C5H10O5,aq,AP01,NA,24.Aug.06,-175893.881453155,-244507.648183556,55.2820267686424,76.2428298279159,94.7,22.3231357552581,1.91204588910134,5.32982791586998,-3.58508604206501,102.772466539197,-18.4034416826004,-1.31453154875717,0
-glucose,glucose,C6H12O6,aq,AP01,NA,24.Aug.06,-218905.353728489,-301670.650095602,64.8900573613767,86.7590822179732,112.2,25.5258126195029,3.10707456978967,12.3804971319312,-4.87571701720841,89.7227533460803,-7.88718929254302,-1.5774378585086,0
-mannose,mannose,C6H12O6,aq,AP01,NA,24.Aug.06,-217731.835564054,-300826.959847036,63.7906309751434,81.2619502868069,111.9,26.84034416826,0.47801147227534,1.7208413001912,-2.74856596558317,91.3240917782027,-11.3049713193117,-1.5774378585086,0
-galactose,galactose,C6H12O6,aq,AP01,NA,24.Aug.06,-217239.48374761,-300000,64.9139579349904,90.5831739961759,110.7,26.7208413001912,-0.1434034416826,2.67686424474187,-2.96367112810707,99.7131931166348,-11.1376673040153,-1.5774378585086,0
-fructose,fructose,C6H12O6,aq,AP01,NA,24.Aug.06,-218812.141491396,-300999.043977055,66.8260038240918,84.1300191204589,111,25.8604206500956,4.51720841300191,8.98661567877629,-6.04684512428298,107.433078393881,-17.9015296367113,-1.5774378585086,0
-sorbose,sorbose,C6H12O6,aq,AP01,NA,24.Aug.06,-217961.281070746,-301935.946462715,60.8508604206501,84.1300191204589,111,25.8604206500956,4.51720841300191,8.98661567877629,-6.04684512428298,107.433078393881,-17.9015296367113,-1.5774378585086,0
+alanine,Ala,C3H7NO2,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-88810,-132500,38.83,33.6,60.4,14.9,1.74,7.16,-3.69,49.5,-7,0.18,0
+arginine,Arg,C6H14N4O2,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-57360,-143060,80.06,67.4,123.9,28.83,8.21,7.2,-5.95,94.8,-12.5,0.22,0
+argininium,Arg+,C6H15N4O2+,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-69930,-154880,82.57,77.6,122.5,31.72,0.22,5.46,-5.15,103.8,-9.6,0.73,0
+argininate,Arg-,C6H13N4O2-,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-40340,-129420,68.72,81.1,143,31.28,13.76,32.12,-9.94,141.9,-19.6,2.3,0
+asparagine,Asn,C4H8N2O3,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-125490,-182700,57.88,30.8,77.4,19.83,2.37,3.76,-4.81,56.5,-11.7,0.21,0
+"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
+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
+glycine,Gly,C2H5NO2,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-90950,-124780,39.29,9.3,43.2,11.3,0.71,3.99,-3.04,28.5,-8.4,0.23,0
+glycinium,Gly+,C2H6NO2+,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-94160,-125720,46.91,40,56.4,19.57,-7.58,-40.35,5.41,49,-1.8,0.59,0
+histidine,His,C6H9N3O2,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-48420,-108200,66,56.2,99.3,24.32,4.8,7.52,-6.05,81.6,-11.3,0.27,0
+histidinium,His+,C6H10N3O2+,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-56700,-115250,70.13,59.1,97,26.64,-3.4,-0.88,-3.07,88,-12,0.5,0
+isoleucine,Ile,C6H13NO2,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-81990,-151600,49.7,91.6,105.8,24.49,6.55,18.16,-7.76,99.7,-3.6,0.09,0
+leucine,Leu,C6H13NO2,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-84200,-153600,50.41,95.2,107.8,24.68,7.51,19.93,-8.37,102.7,-3.3,0.09,0
+lysine,Lys,C6H14N2O2,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-80680,-159330,57.91,63.8,108.6,24.56,8.3,24.43,-9.53,86.6,-10.9,0.07,0
+lysinium,Lys+,C6H15N2O2+,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-92890,-170370,61.82,67.9,107.5,28.62,-1.51,4.47,-3.99,95.2,-8,1.21,0
+lysinate,Lys-,C6H13N2O2-,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-66310,-146340,53.27,72.8,112.2,28.29,10.53,2.97,-7.61,133.7,-18,2.67,0
+phenylalanine,Phe,C9H11NO2,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-49430,-108900,56.6,93.8,122.1,28.27,8.8,19.34,-9.38,108.1,-6.5,0.12,0
+proline,Pro,C5H9NO2,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-73560,-124100,49.83,43,82.6,19.39,4.87,11.88,-5.68,63.6,-9.5,0.14,0
+serine,Ser,C3H7NO3,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-123930,-172420,47.24,27.8,60.6,15.69,0.73,3.87,-3.49,48.5,-9.4,0.18,0
+threonine,Thr,C4H9NO3,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-119830,-178940,44.23,50.1,77.6,18.94,2.83,8.87,-4.87,65.5,-7.1,0.11,0
+tryptophan,Trp,C11H12N2O2,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-26820,-97590,59.96,99.6,143.6,33.91,9.21,14.78,-9.36,116.8,-7.8,0.15,0
+tyrosine,Tyr,C9H11NO3,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-91800,-157740,59.41,80.2,124.5,30.06,8.49,8.36,-8.58,106.2,-12.4,0.09,0
+tyrosinate,Tyr-,C9H10NO3-,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-79380,-149420,45.66,51.2,111.8,26.34,10.49,16.42,-7.59,109,-16,2.78,0
+valine,Val,C5H11NO2,aq,"AH97b [S07]","DLH06.1 [S07]",25.Aug.06,-85330,-146420,45.68,74,90.9,21.35,4.48,14.58,-6.12,83.8,-4.3,0.12,0
+xylose,xylose,C5H10O5,aq,"AP01 [S07]",SLOP07.2,13.Nov.07,-179252,-249771,48.7,65.97,95.7,22.5,5.016,7.715,-4.681,107.74,-19.896,0.1672,0
+arabinose,arabinose,C5H10O5,aq,"AP01 [S07]",SLOP07.2,13.Nov.07,-177279,-249305,43.64,67.16,93.3,22.48,4.92,6.903,-5.398,110.75,-20.78,0.1672,0
+lyxose,lyxose,C5H10O5,aq,"AP01 [S07]",SLOP07.2,13.Nov.07,-178929,-249998,47.05,67.4,94.2,22.64,5.493,4.419,-5.064,110.97,-20.78,0.1672,0
+xylulose,xylulose,C5H10O5,aq,"AP01 [S07]",SLOP07.2,13.Nov.07,-178215,-245928,58.11,76.24,94.7,22.33,5.971,7.715,-5.493,119.81,-20.78,0.1672,0
+ribulose,ribulose,C5H10O5,aq,"AP01 [S07]",SLOP07.2,13.Nov.07,-175776,-244344,55.25,76.24,94.7,22.33,5.971,7.715,-5.493,119.81,-20.78,0.1672,0
+glucose,glucose,C6H12O6,aq,"AP01 [S07]",SLOP07.2,13.Nov.07,-218759,-301469,64.85,86.76,112.2,26.3,6.831,10.485,-6.306,115.89,-12.826,0.215,0
+mannose,mannose,C6H12O6,aq,"AP01 [S07]",SLOP07.2,13.Nov.07,-217586,-300626,63.75,81.26,111.9,26.56,5.446,6.712,-5.064,111.78,-14.14,0.215,0
+galactose,galactose,C6H12O6,aq,"AP01 [S07]",SLOP07.2,13.Nov.07,-217094,-299800,64.87,90.58,110.7,27.25,4.825,2.508,-5.279,128.07,-17.77,0.215,0
+fructose,fructose,C6H12O6,aq,"AP01 [S07]",SLOP07.2,13.Nov.07,-218666,-300798,66.78,84.13,111,26.23,7.5,9.554,-6.998,127.95,-20.756,0.215,0
+sorbose,sorbose,C6H12O6,aq,"AP01 [S07]",SLOP07.2,13.Nov.07,-217816,-301734,60.81,84.13,111,26.23,7.5,9.554,-6.998,127.95,-20.756,0.215,0
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/LaRowe_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/LaRowe_aq.csv 2017-03-02 13:42:25 UTC (rev 179)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/LaRowe_aq.csv 2017-03-03 16:49:59 UTC (rev 180)
@@ -1,177 +1,177 @@
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
-adenine,NA,C5H5N5,aq,LH06a,NA,3.Feb.03,74770,31235,53.41,56.24,89.59,21.5046,8.501,-2.6632,-5.3561,97.68,-20.1,0.065,0
-guanine,NA,C5H5N5O,aq,LH06a,NA,3.Feb.03,16702,-34803,51.19,60.06,97.9,23.298,7.4602,-5.4837,-3.4136,103,-20.1,0.23,0
-cytosine,NA,C4H5N3O,aq,LH06a,NA,3.Feb.03,-8411,-46915,47.64,41.81,73.35,17.3106,5.8612,6.6034,-5.2201,70.51,-13.36,0.17,0
-thymine,NA,C5H6N2O2,aq,LH06a,NA,3.Feb.03,-61315,-104969,48.96,56.93,88.04,21.2655,7.2705,-1.0309,-5.0944,83.2,-12.39,0.12,0
-uracil,NA,C4H4N2O2,aq,LH06a,NA,3.Feb.03,-59734,-94587,45.88,36.19,71.55,17.5038,5.9312,-1.6074,-4.3091,56.57,-9.4,0.14,0
-ribose,NA,C5H10O5,aq,LH06a,NA,3.Feb.03,-179739,-247132,59.53,66.46,95.71,22.6455,7.293,-5.3875,-3.4054,134.7,-32.82,0.17,0
-deoxyribose,NA,C5H10O4,aq,LH06a,NA,3.Feb.03,-144433,-205037,57.82,56.16,94.65,22.537,7.2652,-5.3715,-3.404,124.4,-32.82,0.17,0
-adenosine,NA,C10H13N5O4,aq,LH06a,NA,3.Feb.03,-46499,-148490,87.19,120.3,170.7,39.5452,12.9013,8.9651,-8.8169,163.2,-20.1,0.23,0
-cytidine,NA,C9H13N3O5,aq,LH06a,NA,3.Feb.03,-130179,-226640,83.09,96.38,153.3,36.3116,7.996,7.5934,-6.5938,132.6,-16.3,0.34,0
-guanosine,NA,C10H13N5O5,aq,LH06a,NA,3.Feb.03,-105568,-214528,88.33,124.9,174.2,42.2627,8.3757,-2.4562,-5.8937,169.3,-20.1,0.39,0
-thymidine,NA,C10H14N2O6,aq,LH06a,NA,3.Feb.03,-183083,-284694,84.42,110.5,167.4,38.1602,10.9585,12.3953,-7.1879,143.4,-14.9,0.29,0
-uridine,NA,C9H12N2O6,aq,LH06a,NA,3.Feb.03,-181502,-274312,81.34,95.14,151.8,36.1528,7.091,5.1259,-5.6836,131.8,-16.65,0.31,0
-deoxyadenosine,NA,C10H13N5O3,aq,LH06a,NA,3.Feb.03,-11193,-106386,85.48,111.2,170,38.0314,16.957,15.1636,-10.834,154.2,-20.1,0.23,0
-deoxycytidine,NA,C9H13N3O4,aq,LH06a,NA,24.Sep.06,-96652,-184534,87.35,87.28,154,35.8171,9.7174,7.4022,-6.5327,123.5,-16.3,0.34,0
-deoxyguanosine,NA,C10H13N5O4,aq,LH06a,NA,3.Feb.03,-71539,-176273,77.99,115.8,173.2,39.4526,15.4982,14.2847,-10.5692,160.3,-20.1,0.39,0
-deoxythymidine,NA,C10H14N2O5,aq,LH06a,NA,3.Feb.03,-149556,-242588,88.68,101.4,167.5,38.8728,11.4509,-7.7797,-3.6098,134.4,-14.9,0.29,0
-deoxyuridine,NA,C9H12N2O5,aq,LH06a,NA,3.Feb.03,-147975,-232206,85.59,86.04,151.2,35.5945,9.6188,3.5015,-6.2803,122.8,-16.65,0.31,0
-AMP-2,NA,C10H12N5O7P-2,aq,LH06a,NA,3.Feb.03,-247417,-389148,52.89,61.68,161.03,2.3198,108.8148,-18.734,-1.7194,130.2,-19.82,3.1,-2
-HAMP-,NA,C10H13N5O7P-,aq,LH06a,NA,3.Feb.03,-255617,-388308,83.21,114.39,187.55,2.4065,126.2531,-19.139,-2.4403,187.95,-22.3,3.1,-1
-H2AMP,NA,C10H14N5O7P,aq,LH06a,NA,3.Feb.03,-260817,-392608,86.23,120.01,187.02,2.3993,124.8091,-19.105,-2.3806,181.6,-19.1,2.5,0
-CMP-2,NA,C9H12N3O8P-2,aq,LH06a,NA,3.Feb.03,-331097,-467460,48.24,37.71,142.39,2.2606,96.923,-18.459,-1.2278,101.1,-16.4,3.3,-2
-HCMP-,NA,C9H13N3O8P1-,aq,LH06a,NA,3.Feb.03,-340147,-466110,83.09,90.6,168.91,2.3474,114.3613,-18.863,-1.9487,158.79,-18.76,3.3,-1
-H2CMP,NA,C9H14N3O8P,aq,LH06a,NA,3.Feb.03,-345343,-470410,86.18,96.06,168.37,2.3411,113.0988,-18.834,-1.8965,154.1,-16.01,2.8,0
-GMP-2,NA,C10H12N5O8P-2,aq,LH06a,NA,3.Feb.03,-306486,-455676,52.39,65.81,159.8,2.3194,108.7392,-18.733,-1.7163,140.8,-21.21,3.5,-2
-HGMP-,NA,C10H13N5O8P-,aq,LH06a,NA,3.Feb.03,-315586,-454226,87.77,118.45,186.32,2.4062,126.1775,-19.137,-2.4372,198.5,-23.7,3.5,-1
-H2GMP,NA,C10H14N5O8P,aq,LH06a,NA,3.Feb.03,-320786,-458526,90.79,123.82,185.79,2.399,124.7309,-19.104,-2.3774,192.3,-20.7,2.9,0
-TMP-2,NA,C10H13N2O9P-2,aq,LH06a,NA,3.Feb.03,-384001,-525514,49.58,51.85,155.97,2.3042,105.675,-18.662,-1.5896,111,-14.76,3.2,-2
-HTMP-,NA,C10H14N2O9P-,aq,LH06a,NA,3.Feb.03,-393021,-524279,83.97,104.8,182.49,2.3909,123.1133,-19.066,-2.3105,168.7,-17.1,3.2,-1
-H2TMP,NA,C10H15N2O9P,aq,LH06a,NA,3.Feb.03,-398221,-528579,86.99,110.62,181.97,2.3838,121.6733,-19.033,-2.251,162.27,-13.76,2.6,0
-UMP-2,NA,C9H11N2O9P-2,aq,LH06a,NA,3.Feb.03,-382420,-515132,46.49,36.19,141.33,2.2572,96.226,-18.442,-1.199,101.1,-17.15,3.3,-2
-HUMP-,NA,C9H12N2O9P-,aq,LH06a,NA,3.Feb.03,-391470,-514012,80.6,89.05,167.85,2.3439,113.6643,-18.847,-1.9199,158.78,-19.52,3.3,-1
-H2UMP,NA,C9H13N2O9P,aq,LH06a,NA,3.Feb.03,-396670,-518312,83.62,94.7,167.31,2.3367,112.2177,-18.813,-1.8601,152.46,-16.32,2.7,0
-dAMP-2,NA,C10H12N5O6P-2,aq,LH06a,NA,3.Feb.03,-212111,-347206,50.63,53.02,160.05,2.3166,108.1737,-18.72,-1.6929,121.5,-19.8,3.1,-2
-dHAMP-,NA,C10H13N5O6P-,aq,LH06a,NA,3.Feb.03,-221205,-346166,84.61,105.7,186.57,2.4033,125.612,-19.124,-2.4138,179.3,-22.32,3.1,-1
-dH2AMP,NA,C10H14N5O6P,aq,LH06a,NA,3.Feb.03,-226401,-350466,87.62,111.28,186.05,2.3962,124.172,-19.091,-2.3543,172.91,-19.12,2.5,0
-dCMP-2,NA,C9H12N3O7P-2,aq,LH06a,NA,3.Feb.03,-297270,-425354,52.5,28.13,144.34,2.2679,98.3893,-18.493,-1.2884,94.34,-17.34,3.4,-2
-dHCMP-,NA,C9H13N3O7P-,aq,LH06a,NA,3.Feb.03,-306660,-424314,86.48,80.1,170.8,2.3547,115.8276,-18.987,-2.0093,152.04,-19.74,3.4,-1
-dH2CMP,NA,C9H14N3O7P,aq,LH06a,NA,3.Feb.03,-311860,-428614,89.5,86.59,170.32,2.3475,114.381,-18.864,-1.9495,145.71,-16.54,2.8,0
-dGMP-2,NA,C10H12N5O7P-2,aq,LH06a,NA,3.Feb.03,-272457,-417092,43.15,56.41,158.23,2.3143,107.7069,-18.709,-1.6736,131.4,-21.21,3.5,-2
-dHGMP-,NA,C10H13N5O7P-,aq,LH06a,NA,3.Feb.03,-281547,-416052,77.13,109.06,184.75,2.401,125.1452,-19.113,-2.3945,189.11,-23.7,3.5,-1
-dH2GMP,NA,C10H14N5O7P,aq,LH06a,NA,3.Feb.03,-286747,-420352,80.14,114.46,184.22,2.3938,123.6985,-19.08,-2.3347,182.88,-20.67,2.9,0
-dTMP-2,NA,C10H13N2O8P-2,aq,LH06a,NA,3.Feb.03,-350474,-483408,53.83,43.05,156.72,2.3066,106.1682,-18.673,-1.61,102.2,-14.76,3.2,-2
-dHTMP-,NA,C10H14N2O8P-,aq,LH06a,NA,3.Feb.03,-359564,-482368,87.81,96,183.24,2.3934,123.6065,-19.078,-2.3309,159.9,-17.1,3.2,-1
-dH2TMP,NA,C10H15N2O8P,aq,LH06a,NA,3.Feb.03,-364764,-486668,90.83,101.82,183.72,2.3862,122.1664,-19.044,-2.2714,153.47,-13.76,2.6,0
-dUMP-2,NA,C9H11N2O8P-2,aq,LH06a,NA,3.Feb.03,-348893,-473026,50.75,27.36,140.78,2.2549,95.7723,-18.432,-1.118,92.27,-17.15,3.3,-2
-dHUMP-,NA,C9H12N2O8P-,aq,LH06a,NA,3.Feb.03,-357983,-471986,84.73,78.34,167.16,2.3417,113.2106,-18.836,-1.9011,149.97,-19.55,3.3,-1
-dH2UMP,NA,C9H13N2O8P,aq,LH06a,NA,3.Feb.03,-363183,-476286,87.74,85.83,166.62,2.3345,111.764,-18.803,-1.8413,143.65,-16.35,2.7,0
-ADP-3,NA,C10H12N5O10P2-3,aq,LH06a,NA,3.Feb.03,-452649,-624106,52.17,41.54,191.72,2.4286,130.6804,-19.242,-2.6233,128.7,-24.87,4.02,-3
-HADP-2,NA,C10H13N5O10P2-2,aq,LH06a,NA,3.Feb.03,-462549,-623266,88.2,107.59,202.95,2.4633,137.657,-19.403,-2.9117,186.2,-21.65,3.8,-2
-H2ADP-,NA,C10H14N5O10P2-,aq,LH06a,NA,3.Feb.03,-468249,-627666,92.56,136.4,202.41,2.4533,135.6647,-19.357,-2.8294,193.1,-14.9,2.9,-1
-H3ADP,NA,C10H15N5O10P2,aq,LH06a,NA,3.Feb.03,-470749,-625106,109.53,169.36,207.55,2.4543,135.8481,-19.361,-2.837,204,-11.89,1.15,0
-CDP-3,NA,C9H12N3O11P2-3,aq,LH06a,NA,3.Feb.03,-536329,-702338,47.8,18.49,173.36,2.3692,118.7524,-18.965,-2.1302,99.37,-21.42,4.1,-3
-HCDP-2,NA,C9H13N3O11P2-2,aq,LH06a,NA,3.Feb.03,-546119,-700998,85.13,83.59,184.3,2.4041,125.7619,-19.128,-2.42,157.12,-18.25,4,-2
-H2CDP-,NA,C9H14N3O11P2-,aq,LH06a,NA,3.Feb.03,-551819,-705398,89.49,112.41,183.77,2.3942,123.7696,-19.081,-2.3376,163.98,-11.48,3.1,-1
-H3CDP,NA,C9H15N3O11P2,aq,LH06a,NA,3.Feb.03,-554319,-702838,106.64,145.32,188.96,2.3951,123.9596,-19.086,-2.3255,174.98,-8.545,1.35,0
-GDP-3,NA,C10H12N5O11P2-3,aq,LH06a,NA,3.Feb.03,-511718,-690384,52.51,45.87,190.49,2.4273,130.4371,-19.236,-2.6133,137.7,-25.78,4.33,-3
-HGDP-2,NA,C10H13N5O11P2-2,aq,LH06a,NA,3.Feb.03,-521518,-688904,90.34,111.91,201.71,2.4619,137.394,-19.397,-2.9009,194.96,-22.49,4.1,-2
-H2GDP-,NA,C10H14N5O11P2-,aq,LH06a,NA,3.Feb.03,-527218,-693304,94.7,140.73,201.18,2.452,135.4017,-19.351,-2.8185,201.79,-15.7,3.2,-1
-H3GDP,NA,C10H15N5O11P2,aq,LH06a,NA,3.Feb.03,-529718,-690744,111.68,173.68,206.33,2.4525,135.4996,-19.353,-2.8226,212.04,-12.6,1.4,0
-TDP-3,NA,C10H13N2O12P2-3,aq,LH06a,NA,3.Feb.03,-589233,-760392,49.13,31.84,186.68,2.4128,127.511,-19.168,-2.4923,109.16,-19.67,4.1,-3
-HTDP-2,NA,C10H14N2O12P2-2,aq,LH06a,NA,3.Feb.03,-599033,-759182,86.06,97.83,197.9,2.4477,134.5205,-19.331,-2.7821,166.97,-16.54,3.9,-2
-H2TDP-,NA,C10H15N2O12P2-,aq,LH06a,NA,3.Feb.03,-604733,-763582,90.42,126.65,197.37,2.4377,132.5282,-19.284,-2.6997,173.85,-9.78,3,-1
-H3TDP,NA,C10H16N2O12P2,aq,LH06a,NA,3.Feb.03,-607233,-761022,107.39,159.63,202.5,2.4382,132.6196,-19.287,-2.7035,183.98,-6.602,1.2,0
-UDP-3,NA,C9H11N2O12P2-3,aq,LH06a,NA,3.Feb.03,-587652,-750010,46.04,16.08,172.03,2.3658,118.0554,-18.949,-2.1014,99.37,-22.16,4.2,-3
-HUDP-2,NA,C9H12N2O12P2-2,aq,LH06a,NA,3.Feb.03,-597432,-748930,82.47,82.09,183.24,2.4006,125.0649,-19.111,-2.3912,157.12,-18.99,4,-2
-H2UDP-,NA,C9H13N2O12P2-,aq,LH06a,NA,3.Feb.03,-603132,-753330,86.83,110.91,182.71,2.3907,123.0725,-19.065,-2.3088,163.98,-12.22,3.1,-1
-H3UDP,NA,C9H14N2O12P2,aq,LH06a,NA,3.Feb.03,-605632,-750770,103.8,143.87,187.85,2.3912,123.1705,-19.067,-2.3129,174.16,-9.078,1.3,0
-dADP-3,NA,C10H12N5O9P2-3,aq,LH06a,NA,3.Feb.03,-417343,-582164,49.91,32.91,190.75,2.4254,130.0426,-19.227,-2.597,120.03,-24.85,4.02,-3
-dHADP-2,NA,C10H13N5O9P2-2,aq,LH06a,NA,3.Feb.03,-427243,-581324,85.94,98.91,201.98,2.4601,137.0192,-19.389,-2.8854,177.46,-21.62,3.8,-2
-dH2ADP-,NA,C10H14N5O9P2-,aq,LH06a,NA,3.Feb.03,-432943,-585742,90.3,127.72,201.44,2.4502,135.0269,-19.342,-2.803,184.36,-14.87,2.9,-1
-dH3ADP,NA,C10H15N5O9P2,aq,LH06a,NA,3.Feb.03,-435443,-583164,107.27,160.66,206.58,2.4511,135.2103,-19.347,-2.8106,195.24,-11.86,1.15,0
-dCDP-3,NA,C9H12N3O10P2-3,aq,LH06a,NA,3.Feb.03,-502802,-660232,52.05,10.69,175.45,2.3761,120.1267,-18.997,-2.187,91.57,-21.42,4.1,-3
-dHCDP-2,NA,C9H13N3O10P2-2,aq,LH06a,NA,3.Feb.03,-512592,-658892,89.39,74.99,186.25,2.4105,127.0442,-19.157,-2.473,148.52,-18.25,4,-2
-dH2CDP-,NA,C9H14N3O10P2-,aq,LH06a,NA,3.Feb.03,-518292,-663292,93.75,103.81,185.72,2.4006,125.0518,-19.11,-2.3906,155.38,-11.48,3.1,-1
-dH3CDP,NA,C9H15N3O10P2,aq,LH06a,NA,3.Feb.03,-520792,-660732,110.72,135.91,190.73,2.401,125.1498,-19.113,-2.3947,165.57,-8.545,1.35,0
-dGDP-3,NA,C10H12N5O10P2-3,aq,LH06a,NA,3.Feb.03,-477689,-651800,43.27,36.48,188.92,2.4222,129.4048,-19.212,-2.5706,128.31,-25.78,4.33,-3
-dHGDP-2,NA,C10H13N5O10P2-2,aq,LH06a,NA,3.Feb.03,-487489,-650320,81.11,102.51,200.14,2.4568,136.3617,-19.373,-2.8582,185.56,-22.49,4.1,-2
-dH2GDP-,NA,C10H14N5O10P2-,aq,LH06a,NA,3.Feb.03,-493189,-654720,85.47,131.33,199.61,2.4469,134.3693,-19.327,-2.7758,192.39,-15.7,3.2,-1
-dH3GDP,NA,C10H15N5O10P2,aq,LH06a,NA,3.Feb.03,-495689,-652160,102.44,164.28,204.76,2.4474,134.4673,-19.329,-2.7799,202.64,-12.6,1.4,0
-dTDP-3,NA,C10H13N2O11P2-3,aq,LH06a,NA,3.Feb.03,-555706,-718286,53.39,22.98,187.42,2.4152,127.9976,-19.179,-2.5124,100.36,-19.7,4.1,-3
-dHTDP-2,NA,C10H14N2O11P2-2,aq,LH06a,NA,3.Feb.03,-565506,-717076,90.31,88.99,198.65,2.4501,135.0137,-19.342,-2.8025,158.13,-16.54,3.9,-2
-dH2TDP-,NA,C10H15N2O11P2-1,aq,LH06a,NA,3.Feb.03,-571206,-721476,94.67,117.81,198.12,2.4402,133.0213,-19.296,-2.7201,165.01,-9.78,3,-1
-dH3TDP,NA,C10H16N2O11P2,aq,LH06a,NA,3.Feb.03,-573706,-718916,111.65,150.79,203.25,2.4406,133.1127,-19.298,-2.7239,175.14,-6.602,1.2,0
-dUDP-3,NA,C9H11N2O11P2-3,aq,LH06a,NA,3.Feb.03,-554125,-707904,50.3,7.25,171.34,2.3635,117.6017,-18.938,-2.0827,90.54,-22.16,4.2,-3
-dHUDP-2,NA,C9H12N2O11P2-2,aq,LH06a,NA,3.Feb.03,-563905,-706842,86.73,73.26,182.55,2.3984,124.6112,-19.101,-2.3724,148.29,-18.99,4,-2
-dH2UDP-,NA,C9H13N2O11P2-,aq,LH06a,NA,3.Feb.03,-569605,-711224,91.09,102.08,182.02,2.3885,122.6188,-19.055,-2.2901,155.15,-12.22,3.1,-1
-dH3UDP,NA,C9H14N2O11P2,aq,LH06a,NA,3.Feb.03,-572105,-708664,108.06,135.04,187.16,2.3889,122.7168,-19.057,-2.2941,165.33,-9.078,1.3,0
-ATP-4,NA,C10H12N5O13P3-4,aq,LH06a,NA,4.Feb.03,-657038,-859264,47.96,21.34,196.77,2.454,135.7876,-19.36,-2.8345,131.94,-31.94,5,-4
-HATP-3,NA,C10H13N5O13P3-3,aq,LH06a,NA,4.Feb.03,-667538,-857864,87.87,92.83,212.26,2.5037,145.789,-19.592,-3.2479,199.18,-30.37,4.9,-3
-H2ATP-2,NA,C10H14N5O13P3-2,aq,LH06a,NA,4.Feb.03,-673738,-861764,95.59,133.39,211.73,2.5002,145.0789,-19.576,-3.2186,239.28,-31.04,4.7,-2
-H3ATP-,NA,C10H15N5O13P3-,aq,LH06a,NA,4.Feb.03,-676438,-860264,109.67,194.02,222.95,2.535,152.0884,-19.738,-3.5083,296.43,-30.22,4.5,-1
-H4ATP,NA,C10H16N5O13P3,aq,LH06a,NA,4.Feb.03,-678500,-858553,122.33,250.04,228.09,2.5509,155.2834,-19.812,-3.6404,351.9,-30.4,4.4,0
-CTP-4,NA,C9H12N3O14P3-4,aq,LH06a,NA,4.Feb.03,-740718,-937496,43.58,-2.79,178.13,2.3948,123.8925,-19.084,-2.3427,99.59,-27.07,5.2,-4
-HCTP-3,NA,C9H13N3O14P3-3,aq,LH06a,NA,4.Feb.03,-751148,-935746,84.44,67.84,193.62,2.4446,133.9005,-19.316,-2.7564,171.02,-27.91,5.1,-3
-H2CTP-2,NA,C9H14N3O14P3-2,aq,LH06a,NA,4.Feb.03,-757348,-939646,92.15,108.54,193.09,2.441,133.1837,-19.3,-2.7268,211.07,-28.49,4.9,-2
-H3CTP-,NA,C9H15N3O14P3-,aq,LH06a,NA,4.Feb.03,-760048,-938146,106.24,169.34,204.31,2.4759,140.1998,-19.462,-3.0169,268.1,-27.53,4.7,-1
-H4CTP,NA,C9H16N3O14P3,aq,LH06a,NA,4.Feb.03,-762090,-936314,119.23,225,209.45,2.4918,143.3949,-19.536,-3.1489,323.3,-27.75,4.6,0
-GTP-4,NA,C10H12N5O14P3-4,aq,LH06a,NA,4.Feb.03,-716107,-925542,48.3,25.36,195.54,2.4522,135.4326,-19.352,-2.8198,136.09,-30.73,5.3,-4
[TRUNCATED]
To get the complete diff run:
svnlook diff /svnroot/chnosz -r 180
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