[CHNOSZ-commits] r287 - in pkg/CHNOSZ: . inst/extdata/OBIGT inst/extdata/thermo

[noreply at r-forge.r-project.org]

Author: jedick
Date: 2017-11-10 16:50:44 +0100 (Fri, 10 Nov 2017)
New Revision: 287

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv
   pkg/CHNOSZ/inst/extdata/thermo/obigt_check.csv
Log:
DEW_aq.csv: correct formula of H-succinate


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2017-11-10 11:43:44 UTC (rev 286)
+++ pkg/CHNOSZ/DESCRIPTION	2017-11-10 15:50:44 UTC (rev 287)
@@ -1,6 +1,6 @@
 Date: 2017-11-10
 Package: CHNOSZ
-Version: 1.1.0-84
+Version: 1.1.0-85
 Title: Thermodynamic Calculations for Geobiochemistry
 Author: Jeffrey Dick
 Maintainer: Jeffrey Dick <j3ffdick at gmail.com>

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv	2017-11-10 11:43:44 UTC (rev 286)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/DEW_aq.csv	2017-11-10 15:50:44 UTC (rev 287)
@@ -69,7 +69,7 @@
 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
-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
+H-succinate,H-SUCCINATE,C4H5O4-,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

Modified: pkg/CHNOSZ/inst/extdata/thermo/obigt_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/thermo/obigt_check.csv	2017-11-10 11:43:44 UTC (rev 286)
+++ pkg/CHNOSZ/inst/extdata/thermo/obigt_check.csv	2017-11-10 15:50:44 UTC (rev 287)
@@ -251,7 +251,6 @@
 "DEW",56,"FeCl3","aq",,,-14671
 "DEW",57,"FeCl4-","aq",,,-21499
 "DEW",63,"glutamate","aq",,,234035
-"DEW",71,"h-succinate","aq",,,2294200
 "DEW",83,"HCN","aq",,,907
 "DEW",89,"Hg2+2","aq",,,9334
 "DEW",92,"HPO4-2","aq",,-1.02,