[CHNOSZ-commits] r861 - in pkg/CHNOSZ: . inst inst/extdata inst/extdata/OBIGT inst/extdata/adds inst/extdata/thermo vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Thu Dec 26 04:33:13 CET 2024
Author: jedick
Date: 2024-12-26 04:33:12 +0100 (Thu, 26 Dec 2024)
New Revision: 861
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/inst/NEWS.Rd
pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
pkg/CHNOSZ/inst/extdata/refs.csv
pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
pkg/CHNOSZ/vignettes/OBIGT.bib
Log:
OBIGT: Add tantalum species from Hu et al. (2024)
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2024-12-25 08:02:36 UTC (rev 860)
+++ pkg/CHNOSZ/DESCRIPTION 2024-12-26 03:33:12 UTC (rev 861)
@@ -1,6 +1,6 @@
-Date: 2024-12-25
+Date: 2024-12-26
Package: CHNOSZ
-Version: 2.1.0-33
+Version: 2.1.0-34
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 2024-12-25 08:02:36 UTC (rev 860)
+++ pkg/CHNOSZ/inst/NEWS.Rd 2024-12-26 03:33:12 UTC (rev 861)
@@ -15,7 +15,7 @@
\newcommand{\Cp}{\ifelse{latex}{\eqn{C_P}}{\ifelse{html}{\out{<I>C<sub>P</sub></I>}}{Cp}}}
\newcommand{\DG0}{\ifelse{latex}{\eqn{{\Delta}G^{\circ}}}{\ifelse{html}{\out{Δ<I>G</I>°}}{ΔG°}}}
-\section{Changes in CHNOSZ version 2.1.0-33 (2024-12-25)}{
+\section{Changes in CHNOSZ version 2.1.0-34 (2024-12-26)}{
\subsection{OBIGT DEFAULT DATA}{
\itemize{
@@ -30,13 +30,16 @@
\href{https://doi.org/10.1016/S0016-7037(97)00240-8}{Shock et al. (1997)}
have been moved to optional data (\file{SLOP98.csv}).
+ \item Add alkylamines, benzylamines, and aminiums from
+ \href{https://doi.org/10.1016/j.gca.2024.03.013}{Robinson et al. (2024)}.
+
+ \item Add tantalum species from
+ \href{https://doi.org/10.1016/j.gca.2024.10.019}{Hu et al. (2024)}.
+
\item Move americium complexes from \file{SLOP98.csv} back to
\file{inorganic_aq.csv} (entropy of the element Am has been available for
checking GHS self-consistency since version 1.4.0).
- \item Add alkylamines, benzylamines, and aminiums from
- \href{https://doi.org/10.1016/j.gca.2024.03.013}{Robinson et al. (2024)}.
-
\item \file{inorganic_cr.csv}: Add cerianite (CeO\s{2}) and
chromite (FeCr\s{2}O\s{4}) from
\href{https://doi.org/10.3133/b2131}{Robie and Hemingway (1995)}.
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv 2024-12-25 08:02:36 UTC (rev 860)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv 2024-12-26 03:33:12 UTC (rev 861)
@@ -912,3 +912,5 @@
UO2CO3,UO2CO3,UO2CO3,aq,MBA+24,NA,2024-04-23,HKF,cal,-367270,-403994,12.78,-59.3,2.31,2.0683,-2.7313,6.8236,-2.6661,-0.8475,-28.9369,-0.038,0
UO2(CO3)2-2,UO2(CO3)2-2,UO2(CO3)2-2,aq,MBA+24,NA,2024-04-23,HKF,cal,-502825,-564657,34.72,-28.8,-1.11,2.521,-1.626,6.3892,-2.7118,-42.4375,18.8896,2.6863,-2
UO2(CO3)3-4,UO2(CO3)3-4,UO2(CO3)3-4,aq,MBA+24,NA,2024-04-23,HKF,cal,-635898,-741562,-6.14,-48.3,-4.53,3.3318,0.3538,5.6111,-2.7936,-59.7866,34.9856,6.4701,-4
+Ta(OH)3F3-,Ta(OH)3F3-,Ta(OH)3F3-,aq,HET+24,NA,2024-12-26,HKF,cal,-464794,NA,49.87,102.537,60.003,8.517,72.6759,-126.173,-6.85,94.3167,6.6323,0.5706,-1
+TaF7-2,TaF7-2,TaF7-2,aq,HET+24,NA,2024-12-26,HKF,cal,-585453,NA,46.13,-57.1404,60.309,4.4045,-109.973,371.972,0.8805,268.318,-150.173,3.3215,-2
Modified: pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv 2024-12-25 08:02:36 UTC (rev 860)
+++ pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv 2024-12-26 03:33:12 UTC (rev 861)
@@ -133,6 +133,7 @@
"OBIGT","TaO3-","aq","cal",-1.61,,
"OBIGT","HTaO3F-","aq","cal",-1.15,-1.91,
"OBIGT","UO2(CO3)3-4","aq","cal",,-1.98,
+"OBIGT","TaF7-2","aq","cal",-9.97,-4.13,
"OBIGT","CH4","aq","cal",-2.61,,
"OBIGT","hexane","aq","cal",1.43,3.21,
"OBIGT","ethylene","aq","cal",6.12,-3.82,
Modified: pkg/CHNOSZ/inst/extdata/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/refs.csv 2024-12-25 08:02:36 UTC (rev 860)
+++ pkg/CHNOSZ/inst/extdata/refs.csv 2024-12-26 03:33:12 UTC (rev 861)
@@ -313,3 +313,4 @@
TAT+24,"B. R. Tagirov, N. N. Akinfiev et al.",2024,"Geochim. Cosmochim. Acta","Au-(hydro)sulfide species and SO<sub>4</sub><sup>-2</sup>-bearing species",https://doi.org/10.1016/j.gca.2024.08.022
TAZ24,"B. R. Tagirov, N. N. Akinfiev and A. V. Zotov",2024,"Geol. Ore Deposits 66, 581--597","Au hydroxide and chloride complexes",https://doi.org/10.1134/S1075701524600403
HB24,"D. L. Huston and E. Bastrakov",2024,"Aust. J. Earth Sci.","Ga and In sulfate complexes [algorithms based on @SSH97]",https://doi.org/10.1080/08120099.2024.2423772
+HET+24,"B. Hu, B. Etschmann et al.",2024,"Geochim. Cosmochim. Acta","Ta(OH)<sub>3</sub>F<sub>3</sub><sup>-</sup> and TaF<sub>7</sub><sup>-2</sup>",https://doi.org/10.1016/j.gca.2024.10.019
Modified: pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
===================================================================
(Binary files differ)
Modified: pkg/CHNOSZ/vignettes/OBIGT.bib
===================================================================
--- pkg/CHNOSZ/vignettes/OBIGT.bib 2024-12-25 08:02:36 UTC (rev 860)
+++ pkg/CHNOSZ/vignettes/OBIGT.bib 2024-12-26 03:33:12 UTC (rev 861)
@@ -1912,6 +1912,16 @@
doi = {10.1016/j.gca.2024.08.022},
}
+
+ at Article{HET+24,
+ author = {Bin Hu and Barbara Etschmann and Denis Testemale and Weihua Liu and Qiushi Guan and Harald Müller and Joël Brugger},
+ journal = {Geochimica et Cosmochimica Acta},
+ title = {Tantalum in hydrothermal fluids},
+ year = {2024},
+ doi = {10.1016/j.gca.2024.10.019},
+ issn = {0016-7037},
+}
+
@Article{AZ23,
author = {Akinfiev, N. N. and Zotov, A. V.},
journal = {Geology of Ore Deposits},
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