[CHNOSZ-commits] r618 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT inst/extdata/adds inst/extdata/thermo

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Tue Nov 10 07:46:25 CET 2020 

Author: jedick
Date: 2020-11-10 07:46:25 +0100 (Tue, 10 Nov 2020)
New Revision: 618

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/inst/NEWS.Rd
   pkg/CHNOSZ/inst/TODO
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
   pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
   pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
Log:
Add wustite from Robie and Hemingway (1995)


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2020-11-10 06:18:46 UTC (rev 617)
+++ pkg/CHNOSZ/DESCRIPTION	2020-11-10 06:46:25 UTC (rev 618)
@@ -1,6 +1,6 @@
 Date: 2020-11-10
 Package: CHNOSZ
-Version: 1.3.6-91
+Version: 1.3.6-92
 Title: Thermodynamic Calculations and Diagrams for Geochemistry
 Authors at R: c(
     person("Jeffrey", "Dick", , "j3ffdick at gmail.com", role = c("aut", "cre"),

Modified: pkg/CHNOSZ/inst/NEWS.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd	2020-11-10 06:18:46 UTC (rev 617)
+++ pkg/CHNOSZ/inst/NEWS.Rd	2020-11-10 06:46:25 UTC (rev 618)
@@ -9,7 +9,7 @@
 \newcommand{\s}{\ifelse{latex}{\eqn{_{#1}}}{\ifelse{html}{\out{<sub>#1</sub>}}{#1}}}
 \newcommand{\S}{\ifelse{latex}{\eqn{^{#1}}}{\ifelse{html}{\out{<sup>#1</sup>}}{^#1}}}
 
-\section{Changes in CHNOSZ version 1.3.6-88 (2020-11-05)}{
+\section{Changes in CHNOSZ version 1.4.0 (2020-11-10)}{
 
   \subsection{MAJOR CHANGES}{
     \itemize{
@@ -99,8 +99,8 @@
       \href{https://doi.org/10.1021/acsearthspacechem.9b00016}{St Clair et al.,
         2019}.
 
-      \item \samp{inorganic_cr.csv}: Add manganese and Mn oxides (manganosite,
-      pyrolusite, bixbyite, and hausmannite) from
+      \item \samp{inorganic_cr.csv}: Add wustite, manganese, and Mn oxides
+      (manganosite, pyrolusite, bixbyite, and hausmannite) from
       \href{https://pubs.er.usgs.gov/publication/b2131}{Robie and Hemingway,
         1995}.
 

Modified: pkg/CHNOSZ/inst/TODO
===================================================================
--- pkg/CHNOSZ/inst/TODO	2020-11-10 06:18:46 UTC (rev 617)
+++ pkg/CHNOSZ/inst/TODO	2020-11-10 06:46:25 UTC (rev 618)
@@ -27,5 +27,3 @@
 
 - replace CoCl2-4 example in anintro.Rmd with different species
 (CoCl2-4 has been added to OBIGT).
-
-- add wustite from Robie and Hemingway (1995).

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv	2020-11-10 06:18:46 UTC (rev 617)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv	2020-11-10 06:46:25 UTC (rev 618)
@@ -147,3 +147,4 @@
 cattierite,NA,CoS2,cr,RH95,NA,2020-10-06,J,-145100,-150900,74.8,68.26,25.52,65.82,30.32,-5.87,0,0,0,0,1223
 Co-pentlandite,NA,Co9S8,cr,VC78,MP20,2020-10-06,cal,-199500,-203400,125,96.67,141.78,96.67,0,0,0,0,0,0,1107
 cobalt,NA,Co,cr,RH95,NA,2020-10-06,J,0,0,30.04,24.81,6.67,0,41.844,-1.5646,268.75,-1.6498,0,0,700
+wustite,NA,Fe0.947O,cr,RH95,NA,2020-11-10,J,-244900,-266300,56.6,48.13,12.04,-19.3,30.17,-25.33,1501,0,0,0,1652

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2020-11-10 06:18:46 UTC (rev 617)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/refs.csv	2020-11-10 06:46:25 UTC (rev 618)
@@ -59,7 +59,7 @@
 HSS95,"J. R. Haas, E. L. Shock and D. C. Sassani",1995,"Geochim. Cosmochim. Acta 59, 4329-4350","complexes of rare earth elements",https://doi.org/10.1016/0016-7037(95)00314-P
 PH95,"V. A. Pokrovskii and H. C. Helgeson",1995,"Am. J. Sci. 295, 1255-1342","aluminum species",https://doi.org/10.2475/ajs.295.10.1255
 PK95,"V. B. Parker and I. L. Khodakovskii",1995,"J. Phys. Chem. Ref. Data 24, 1699-1745",melanterite,https://doi.org/10.1063/1.555964
-RH95,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","manganese, manganosite, pyrolusite, bixbyite, hausmannite, heubnerite, cattierite, and cobalt",https://pubs.er.usgs.gov/publication/b2131
+RH95,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","manganese, manganosite, pyrolusite, bixbyite, hausmannite, heubnerite, cattierite, cobalt, and wustite",https://pubs.er.usgs.gov/publication/b2131
 RH95.1,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","hydrogen fluoride and hydrogen chloride",https://pubs.er.usgs.gov/publication/b2131
 RH95.2,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","dawsonite: Cp coefficients corrected in @TKSS14; Cp value at 25 °C from @BPAH07, citing @FSR76",https://pubs.er.usgs.gov/publication/b2131
 RH95.3,"R. A. Robie and B. S. Hemingway",1995,"U. S. Geological Survey Bull. 2131","almandine, dickite, glaucophane, grunerite, pyrope (G and H not in SUPCRT92)",https://pubs.er.usgs.gov/publication/b2131

Modified: pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv	2020-11-10 06:18:46 UTC (rev 617)
+++ pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv	2020-11-10 06:46:25 UTC (rev 618)
@@ -256,24 +256,24 @@
 "OBIGT",2013,"dawsonite","cr","J",,,19466
 "OBIGT",2015,"ferberite","cr","J",1.21,,
 "OBIGT",2028,"Co-pentlandite","cr","cal",,,-3630
-"OBIGT",2048,"octadecane","cr","cal",-2.63,,
-"OBIGT",2049,"nonadecane","cr","cal",-13.32,,
-"OBIGT",2050,"eicosane","cr","cal",-2.79,,
-"OBIGT",2051,"heneicosane","cr","cal",-8.61,,
-"OBIGT",2052,"docosane","cr","cal",-2.63,,
-"OBIGT",2053,"tricosane","cr","cal",-5.22,,
-"OBIGT",2054,"tetracosane","cr","cal",-2.02,,
-"OBIGT",2055,"pentacosane","cr","cal",-2.93,,
-"OBIGT",2056,"hexacosane","cr","cal",-1.29,,
-"OBIGT",2057,"heptacosane","cr","cal",-1.23,,
-"OBIGT",2109,"carbazole","cr","cal",-43.39,,
-"OBIGT",2150,"triphenylene","cr","cal",,,541
-"OBIGT",2463,"deoxyadenosine","cr","cal",,,-2977
-"OBIGT",2621,"ethylene","gas","cal",-4.59,,
-"OBIGT",2631,"3,5-dimethylphenol","gas","cal",,,628
-"OBIGT",2941,"nonacontane","liq","cal",,,635
-"OBIGT",2948,"2-methyloctane","liq","cal",10,,
-"OBIGT",3361,"5,6-dithiadecane","liq","cal",2,,
+"OBIGT",2049,"octadecane","cr","cal",-2.63,,
+"OBIGT",2050,"nonadecane","cr","cal",-13.32,,
+"OBIGT",2051,"eicosane","cr","cal",-2.79,,
+"OBIGT",2052,"heneicosane","cr","cal",-8.61,,
+"OBIGT",2053,"docosane","cr","cal",-2.63,,
+"OBIGT",2054,"tricosane","cr","cal",-5.22,,
+"OBIGT",2055,"tetracosane","cr","cal",-2.02,,
+"OBIGT",2056,"pentacosane","cr","cal",-2.93,,
+"OBIGT",2057,"hexacosane","cr","cal",-1.29,,
+"OBIGT",2058,"heptacosane","cr","cal",-1.23,,
+"OBIGT",2110,"carbazole","cr","cal",-43.39,,
+"OBIGT",2151,"triphenylene","cr","cal",,,541
+"OBIGT",2464,"deoxyadenosine","cr","cal",,,-2977
+"OBIGT",2622,"ethylene","gas","cal",-4.59,,
+"OBIGT",2632,"3,5-dimethylphenol","gas","cal",,,628
+"OBIGT",2942,"nonacontane","liq","cal",,,635
+"OBIGT",2949,"2-methyloctane","liq","cal",10,,
+"OBIGT",3362,"5,6-dithiadecane","liq","cal",2,,
 "DEW",8,"AlO2(SiO2)-","aq","cal",,,-897
 "DEW",17,"BO(OH)","aq","cal",,,-1111
 "DEW",19,"Ca(HCO3)+","aq","cal",,,-2971

Modified: pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
===================================================================
(Binary files differ)

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