[CHNOSZ-commits] r918 - in pkg/CHNOSZ: . inst inst/extdata/OBIGT inst/extdata/misc inst/extdata/thermo vignettes
noreply at r-forge.r-project.org
noreply at r-forge.r-project.org
Tue Jun 3 11:31:48 CEST 2025
Author: jedick
Date: 2025-06-03 11:31:47 +0200 (Tue, 03 Jun 2025)
New Revision: 918
Modified:
pkg/CHNOSZ/DESCRIPTION
pkg/CHNOSZ/inst/NEWS.Rd
pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv
pkg/CHNOSZ/inst/extdata/thermo/refs.csv
pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
pkg/CHNOSZ/vignettes/OBIGT.Rmd
pkg/CHNOSZ/vignettes/OBIGT.bib
Log:
Add Co(OH)2, CoSO4, and spherocobaltite to inorganic_cr.csv
Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION 2025-06-03 04:27:19 UTC (rev 917)
+++ pkg/CHNOSZ/DESCRIPTION 2025-06-03 09:31:47 UTC (rev 918)
@@ -1,6 +1,6 @@
Date: 2025-06-03
Package: CHNOSZ
-Version: 2.1.0-89
+Version: 2.1.0-90
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 2025-06-03 04:27:19 UTC (rev 917)
+++ pkg/CHNOSZ/inst/NEWS.Rd 2025-06-03 09:31:47 UTC (rev 918)
@@ -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 2.1.0-89 (2025-06-03)}{
+\section{Changes in CHNOSZ version 2.1.0-90 (2025-06-04)}{
\subsection{OBIGT DATABASE FORMAT}{
\itemize{
@@ -38,12 +38,15 @@
\href{https://doi.org/10.1016/j.gca.2024.10.019}{Hu et al. (2024)}.
\item Add germanium, indium, gallium, and cadmium minerals and aqueous
- species from \href{https://doi.org/10.1080/08120099.2024.2423772}{Huston
- and Bastrakov (2024)} and references therein. Move Cd and In chloride,
- In fluoride, and Ga hydroxide complexes from
- \href{https://doi.org/10.1016/S0016-7037(96)00339-0}{Shock et al. (1997)}
- and \href{https://doi.org/10.1016/S0016-7037(97)00009-4}{Sverjensky et
- al. (1997)} to optional data.
+ species from the compilation of
+ \href{https://doi.org/10.1080/08120099.2024.2423772}{Huston and Bastrakov
+ (2024)}. Move Cd and In chloride, In fluoride, and Ga hydroxide
+ complexes from \href{https://doi.org/10.1016/S0016-7037(96)00339-0}{Shock
+ et al. (1997)} and
+ \href{https://doi.org/10.1016/S0016-7037(97)00009-4}{Sverjensky et al.
+ (1997)} to optional data. Thanks to Evgeniy Bastrakov for providing
+ data files for these species and for Co, Ta, Nb, U, and REE minerals and
+ uranyl complexes mentioned below.
\item Add palladium and platinum hydrosulfide complexes
(Pd(HS)\s{4}\S{-2} and Pt(HS)\s{4}\S{-2}) from
@@ -80,6 +83,10 @@
\item Add beta-Ta\s{2}O\s{5} from
\href{https://doi.org/10.1016/j.jct.2008.12.006}{Jacob et al. (2009)}.
+ \item Add Co(OH)\s{2} from
+ \href{https://pid.geoscience.gov.au/dataset/ga/25473}{Shvarov and
+ Bastrakov, 1999}.
+
\item Add chromite (FeCr\s{2}O\s{4}) and cassiterite (SnO\s{2}) from
\href{https://doi.org/10.3133/b2131}{Robie and Hemingway (1995)}. Move
cassiterite from
@@ -86,9 +93,12 @@
\href{https://doi.org/10.2113/gsecongeo.80.5.1365}{Jackson and Helgeson
(1985)} to optional data.
- \item Add beta-Nb\s{2}O\s{5} from
+ \item Add spherocobaltite (CoCO<sub>3</sub>) from
+ \href{https://doi.org/10.1007/978-3-662-02293-1}{Barin et al. (1977)}.
+
+ \item Add CoSO\s{4} and beta-Nb\s{2}O\s{5} from
\href{https://www.worldcat.org/oclc/8139446}{Naumov et al. (1974)}. A PDF
- of this book is available from the
+ of this publication is available from the
\href{https://ntrl.ntis.gov/NTRL/}{National Technical Reports Library}.
\item Move americium complexes from optional to default data. Entropy of
Modified: pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv 2025-06-03 04:27:19 UTC (rev 917)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_cr.csv 2025-06-03 09:31:47 UTC (rev 918)
@@ -146,7 +146,7 @@
huebnerite,NA,MnWO4,cr,RH95,LX20,2020-09-10,CGL,J,-1235400,-1337600,132.5,NA,41.89,155.68,0.0915,53000,-1170,-5.31E-05,0,0,1000
cobalt,NA,Co,cr,RH95,NA,2020-10-06,CGL,J,0,0,30.04,24.81,6.67,0,0.041844,-156460,268.75,-1.6498E-05,0,0,700
wustite,NA,Fe0.947O,cr,RH95,NA,2020-11-10,CGL_Ttr,J,-244900,-266300,56.6,48.13,12.04,-19.3,0.03017,-2533000,1501,0,0,0,1652
-willemite,NA,Zn2SiO4,cr,RH95,BKK77,2021-03-22,CGL,J,-1523100,-1636700,131.4,123.3,52.42,144.892,0.036945,-3029200,0,0,0,0,1785
+willemite,NA,Zn2SiO4,cr,RH95,BKK77.1,2021-03-22,CGL,J,-1523100,-1636700,131.4,123.3,52.42,144.892,0.036945,-3029200,0,0,0,0,1785
guite,"tricobalt tetroxide",Co3O4,cr,RH95,NA,2022-06-21,CGL,J,-802200,-918800,109.3,123.39,39.77,131.6,0.06602,-2480000,0,0,0,0,1000
"cobalt monoxide",NA,CoO,cr,RH95,NA,2022-06-21,CGL_Ttr,J,-214100,-237900,52.8,43.34,11.64,-30.47,0.02946,-4166000,1932,0,0,0,2078
zinc,NA,Zn,cr,RH95,NA,2022-07-15,CGL_Ttr,J,0,0,41.63,25.39,9.162,29.09,-0.003507,0,-63.66,1.161E-05,0,0,692.7
@@ -231,8 +231,8 @@
YbPO4,YbPO4,YbPO4,cr,MWBC16,NLM+15,2025-05-28,CGL,J,-1817000,-1929400,133.9,NA,41.11,247.56,-0.02291,256022.1,-2463.215,6.87E-06,0,0,1273
LuPO4,LuPO4,LuPO4,cr,MWBC16,NLM+15,2025-05-28,CGL,J,-1840600,-1955400,117.2,NA,41.9,268.28,-0.04472,570634.2,-2803.989,1.1187E-05,0,0,1273
YPO4,YPO4,YPO4,cr,MWBC16,NLM+15,2025-05-28,CGL,J,-1872400,-1987700,108.8,NA,44.57,134.06,0.01833,-3490000,-52.4841,4.24E-07,0,0,1273
-beta-Ta2O5,Ta2O5,Ta2O5,cr,AKK+20.1,JSW09,2025-06-01,CGL_Ttr,J,-1904040,-2038033,146.389,135.279,54.021,142.29,0.05545,-1975090,0,-1.48944E-05,0,0,1593
-beta-Nb2O5,Nb2O5,Nb2O5,cr,AKK+20.1,NRK74,2025-06-01,CGL_Ttr,cal,-421600,-453500,32.8,31.57,59.47,36.9,0.00512,-610000,0,0,0,0,1785
+beta-Ta2O5,Ta2O5,Ta2O5,cr,JSW09,AKK+20.1,2025-06-01,CGL_Ttr,J,-1904040,-2038033,146.389,135.279,54.021,142.29,0.05545,-1975090,0,-1.48944E-05,0,0,1593
+beta-Nb2O5,Nb2O5,Nb2O5,cr,NRK74,AKK+20.2,2025-06-01,CGL_Ttr,cal,-421600,-453500,32.8,31.57,59.47,36.9,0.00512,-610000,0,0,0,0,1785
cadmium,Cd,Cd,cr,HB24,RH95.9,2023-07-07,CGL,J,0,0,51.8,25.98,13.005,0,-0.038115,-134020,300.44,-1.43E-05,0,0,594.18
monteponite,Mtp,CdO,cr,HB24,Bla17,2023-07-07,CGL,J,-228661,-258350,54.8,43.65,15.59,47.26,0.00636,-490000,0,0,0,0,1273
Cd(OH)2,Cd(OH)2,Cd(OH)2,cr,HB24,Bla17,2023-07-07,CGL,J,-472900,-559850,96,80,29.67,104.67,0.00279,-2267000,0,0,0,0,1273
@@ -243,7 +243,7 @@
Ga2O3,Ga2O3,Ga2O3,cr,HB24,Pan82,2023-07-07,CGL,cal,-238620,-260300,20.31,22.02,31.87,27.135,0.003144,-538000,0,0,0,0,2000
GaOOH,GaOOH,GaOOH,cr,HB24,Bla17,2023-07-07,CGL,J,-627893,-705329,51.61,86.24,19.7,54.39,0.06418,1130000,0,0,0,0,1273
GaS,GaS,GaS,cr,HB24,PMW87.1,2023-07-07,CGL,cal,-48927,-50000,13.82,11.02,26.37,10.705,0.004912,-102100,0,0,0,0,1000
-Ga2S3,Ga2S3,Ga2S3,cr,HB24,BKK77.1,2023-07-07,CGL,cal,NA,-122800,33.4,24.999,62.505,21.63,0.0113,0,0,0,0,0,1363
+Ga2S3,Ga2S3,Ga2S3,cr,HB24,BKK77.2,2023-07-07,CGL,cal,NA,-122800,33.4,24.999,62.505,21.63,0.0113,0,0,0,0,0,1363
germanium,Ge,Ge,cr,HB24,RH95.9,2019-11-28,CGL,J,0,0,31.09,5.59,13.63,24.033,0.003049,-157140,0.84921,-2.5E-08,0,0,1211.4
"GeO2 (hex)","GeO2 (hex)",GeO2,cr,HB24,PS98,2019-11-28,CGL,cal,-119700,-132600,13.21,12.45,24.44,14.623,0.003296,-280500,0,0,0,0,1273
argutite,"GeO2 (tetr)",GeO2,cr,HB24,PS98,2019-11-28,CGL,cal,-124600,-138700,9.49,11.99,17.42,16.457,0.002178,-454900,0,0,0,0,1273
@@ -254,4 +254,7 @@
In2O3,In2O3,In2O3,cr,HB24,Pan82,2023-07-07,CGL,cal,-198537,-221270,24.9,24,38.67,29.323,0.001936,-524500,0,0,0,0,1327
InS,InS,InS,cr,HB24,PMW87.1,2023-07-07,CGL,cal,-30652,-32000,16.96,11.5,28.36,11.613,0.003112,-92500,0,0,0,0,965
In2S3,In2S3,In2S3,cr,HB24,PMW87.1,2023-07-07,CGL,cal,-81564,-85000,39.1,28.2,66.5,30.434,0.001416,-235600,0,0,0,0,660
-In2(SO4)3,In2(SO4)3,In2(SO4)3,cr,HB24,BKK77.1,2023-07-07,CGL,cal,NA,-651400,72.2,65.739,150.53,47.85,0.06,0,0,0,0,0,943
+In2(SO4)3,In2(SO4)3,In2(SO4)3,cr,HB24,BKK77.2,2023-07-07,CGL,cal,NA,-651400,72.2,65.739,150.53,47.85,0.06,0,0,0,0,0,943
+Co(OH)2,Co(OH)2,Co(OH)2,cr,SB99,Shv08,2021-07-07,CGL,J,-455661,NA,84,,24.74,96.912,0.014076,-987500,0,0,0,0,1500
+CoSO4,CoSO4,CoSO4,cr,NRK74,NA,2021-07-07,CGL,cal,-187310,-212560,28.1,24.67,360,30.1,0.00992,0,0,0,0,0,1200
+spherocobaltite,Scbt,CoCO3,cr,BKK77,NA,2021-07-07,CGL,cal,NA,-170000,21.18,19.936,28.22,22,0.0093,-430000,0,0,0,0,800
Modified: pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv 2025-06-03 04:27:19 UTC (rev 917)
+++ pkg/CHNOSZ/inst/extdata/misc/OBIGT_check.csv 2025-06-03 09:31:47 UTC (rev 918)
@@ -327,6 +327,7 @@
"OBIGT","CePO4","cr","J",,,681
"OBIGT","cadmium","cr","J",-22.72,,
"OBIGT","germanium","cr","J",17.63,,
+"OBIGT","CoSO4","cr","cal",8.39,,
"OBIGT","octadecane","cr","cal",-2.63,,
"OBIGT","nonadecane","cr","cal",-13.32,,
"OBIGT","eicosane","cr","cal",-2.79,,
Modified: pkg/CHNOSZ/inst/extdata/thermo/refs.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/thermo/refs.csv 2025-06-03 04:27:19 UTC (rev 917)
+++ pkg/CHNOSZ/inst/extdata/thermo/refs.csv 2025-06-03 09:31:47 UTC (rev 918)
@@ -4,11 +4,12 @@
Kel60.3,"K. K. Kelley",1960,"U. S. Bureau of Mines Bull. 584","gypsum Cp",https://www.worldcat.org/oclc/693388901
Pan70,"L. B. Pankratz",1970,"U. S. Bureau of Mines Report of Investigations 7430",chlorargyrite,https://www.worldcat.org/oclc/14154245
PK70,"L. B. Pankratz and E. G. King",1970,"U. S. Bureau of Mines Report of Investigations 7435","bornite and chalcopyrite",https://www.worldcat.org/oclc/14154292
-NRK74,"Naumov, G. B., Ryzhenko, B. N., & Khodakovsky, I. L.",1974,"Handbook of Thermodynamic Data (U.S. Geol. Surv.)","beta-Nb<sub>2</sub>O<sub>5</sub>",https://www.worldcat.org/oclc/8139446
+NRK74,"Naumov, G. B., Ryzhenko, B. N., & Khodakovsky, I. L.",1974,"Handbook of Thermodynamic Data (U.S. Geol. Surv.)","beta-Nb<sub>2</sub>O<sub>5</sub> and CoSO<sub>4</sub>",https://www.worldcat.org/oclc/8139446
NRK74.1,"Naumov, G. B., Ryzhenko, B. N., & Khodakovsky, I. L.",1974,"Handbook of Thermodynamic Data (U.S. Geol. Surv.)","GeS<sub>2</sub> [Cp coefficients from @PMW87]",https://www.worldcat.org/oclc/8139446
RH72,"R. A. Robie and B. S. Hemingway",1972,"Am. Mineral. 57, 1768-1781","nesquehonite Cp",https://pubs.geoscienceworld.org/msa/ammin/article-pdf/57/11-12/1768/4256711/am-1972-1768.pdf
-BKK77,"I. Barin, O. Knacke and O. Kubaschewski",1977,"Thermochemical Properties of Inorganic Substances: Supplement","willemite Cp",https://www.worldcat.org/oclc/695258
-BKK77.1,"I. Barin, O. Knacke and O. Kubaschewski",1977,"Thermochemical Properties of Inorganic Substances: Supplement","Ga<sub>2</sub>S<sub>3</sub> and In<sub>2</sub>(SO<sub>4</sub>)<sub>3</sub>",https://www.worldcat.org/oclc/695258
+BKK77,"I. Barin, O. Knacke and O. Kubaschewski",1977,"Thermochemical Properties of Inorganic Substances: Supplement",spherocobaltite,https://www.worldcat.org/oclc/695258
+BKK77.1,"I. Barin, O. Knacke and O. Kubaschewski",1977,"Thermochemical Properties of Inorganic Substances: Supplement","willemite Cp",https://www.worldcat.org/oclc/695258
+BKK77.2,"I. Barin, O. Knacke and O. Kubaschewski",1977,"Thermochemical Properties of Inorganic Substances: Supplement","Ga<sub>2</sub>S<sub>3</sub> and In<sub>2</sub>(SO<sub>4</sub>)<sub>3</sub>",https://www.worldcat.org/oclc/695258
HDNB78,"H. C. Helgeson, J. M. Delany et al.",1978,"Am. J. Sci. 278A, 1-229",minerals,https://www.worldcat.org/oclc/13594862
HDNB78.2,"H. C. Helgeson, J. M. Delany et al.",1978,"Am. J. Sci. 278A, 1-229","celestite V and Cp parameters",https://www.worldcat.org/oclc/13594862
RHF78,"R. A. Robie, B. S. Hemingway and J. R. Fisher",1978,"U. S. Geological Survey Bull. 1452",chlorargyrite,https://doi.org/10.3133/b1452
@@ -122,6 +123,7 @@
SS98a.2,"D. C. Sassani and E. L. Shock",1998,"Geochim. Cosmochim. Acta 62, 2643-2671",Rh<sup>+3</sup>,https://doi.org/10.1016/S0016-7037(98)00049-0
SS98a.3,"D. C. Sassani and E. L. Shock",1998,"Geochim. Cosmochim. Acta 62, 2643-2671","Pd<sup>+2</sup> and Pt<sup>+2</sup> and their complexes",https://doi.org/10.1016/S0016-7037(98)00049-0
SUF+98,"H. Senoh et al.",1998,"J. Alloys Compd. 280, 114-124","Mn(OH)<sub>2</sub>: Cp coefficients from linear fit to values estimated by @SUF+98",https://doi.org/10.1016/S0925-8388(98)00739-7
+SB99,"Y. V. Shvarov and E. N. Bastrakov",1999,"HCh: a software package for geochemical equilibrium modelling","Co(OH)<sub>2</sub>",https://pid.geoscience.gov.au/dataset/ga/25473
HS99,"J. R. Haas and E. L. Shock",1998,"Geochim. Cosmochim. Acta 63, 3429-3441","chloroethylene species",https://doi.org/10.1016/S0016-7037(99)00276-8
MS99,"W. M. Murphy and E. L. Shock",1999,"Rev. Mineral. Geochem. 38, 221-253","americium species",http://rimg.geoscienceworld.org/content/38/1/221
PSK99,"P. Prapaipong, E. L. Shock and C. M. Koretsky",1999,"Geochim. Cosmochim. Acta 63, 2547-2577","metal-dicarboxylate complexes",https://doi.org/10.1016/S0016-7037(99)00146-5
@@ -182,9 +184,10 @@
SLOP07.1,"E. L. Shock et al.",2007,"slop07.dat computer data file","corrected charge of Pu(Oxal)<sup>+2</sup>",https://doi.org/10.5281/zenodo.2630820
SLOP07.2,"E. L. Shock et al.",2007,"slop07.dat computer data file","high-temperature HKF parameters from @AP01",https://doi.org/10.5281/zenodo.2630820
ZW07,"S. P. Ziemer and E. M. Woolley",2007,"J. Chem. Thermodynamics 39, 645-666",glutamate,https://doi.org/10.1016/j.jct.2006.08.008
-Ric08,"L. Richard",2008,"personal communication",alkenes,
PPB+08,"E. Perfetti et al.",2008,"Geochim. Cosmochim. Acta 72, 713-731","arsenopyrite, loellingite, and westerveldite",https://doi.org/10.1016/j.gca.2007.11.017
PPB+08.1,"E. Perfetti et al.",2008,"Geochim. Cosmochim. Acta 72, 713-731","As(OH)<sub>3</sub> and AsO(OH)<sub>3</sub>",https://doi.org/10.1016/j.gca.2007.11.017
+Ric08,"L. Richard",2008,"personal communication",alkenes,
+Shv08,"Y. V. Shvarov",2008,"Geochem. Int. 46, 834-839","Co(OH)<sub>2</sub>",https://doi.org/10.1134/s0016702908080089
GM09,"K.-D. Grevel and J. Majzlan",2009,"Geochim. Cosmochim. Acta 73, 6805-6815","kieserite, starkeyite, hexahydrite, and epsomite",https://doi.org/10.1016/j.gca.2009.08.005
HRMNS09,"H. C. Helgeson, L. Richard et al.",2009,"Geochim. Cosmochim. Acta 73, 594-695","kerogens (C128, C292, C406, C415, C515) and pyrobitumen (C<sub>54</sub>H<sub>42</sub>)",https://doi.org/10.1016/j.gca.2008.03.004
LRB09,"K. H. Lemke, R. J. Rosenbauer and D. K. Bird",2009,"Astrobiology 9, 141-146","diglycine and diketopiperazine",https://doi.org/10.1089/ast.2008.0166
@@ -310,7 +313,8 @@
LA19,"D. E. LaRowe and J. P. Amend",2019,"Geomicrobiol. J. 36, 492-505","dimethylamine, trimethylamine, resorcinol, phloroglucinol, cyclohexane carboxylate, and cyclohexane carboxylic acid",https://doi.org/10.1080/01490451.2019.1573278
SPD+19,"B. St Clair et al.",2019,"ACS Earth Space Chem 3, 905-921","metal carbonate and bicarbonate complexes and FeSO<sub>4</sub>",https://doi.org/10.1021/acsearthspacechem.9b00016
AKK+20,"N. N. Akinfiev et al.",2020,"Geochim. Cosmochim. Acta 280, 102-115","Nb and Ta species",https://doi.org/10.1016/j.gca.2020.04.009
-AKK+20.1,"N. N. Akinfiev et al.",2020,"Geochim. Cosmochim. Acta 280, 102-115","data compilation for beta-Nb<sub>2</sub>O<sub>5</sub> and beta-Ta<sub>2</sub>O<sub>5</sub>",https://doi.org/10.1016/j.gca.2020.04.009
+AKK+20.1,"N. N. Akinfiev et al.",2020,"Geochim. Cosmochim. Acta 280, 102-115","V of beta-Ta<sub>2</sub>O<sub>5</sub>",https://doi.org/10.1016/j.gca.2020.04.009
+AKK+20.2,"N. N. Akinfiev et al.",2020,"Geochim. Cosmochim. Acta 280, 102-115","V of beta-Nb<sub>2</sub>O<sub>5</sub>",https://doi.org/10.1016/j.gca.2020.04.009
LX20,"Liu and Xiao",2020,"Ore Geol. Rev. 117, 103289","huebnerite Cp",https://doi.org/10.1016/j.oregeorev.2019.103289
NEA20,"Grenthe et al.",2020,"Second Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium","rutherfordine, beta-UO<sub>2</sub>(OH)<sub>2</sub>, and Na<sub>2</sub>U<sub>2</sub>O<sub>7</sub>",https://doi.org/10.1787/bf86a907-en
NEA20.1,"Grenthe et al.",2020,"Second Update on the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, Americium and Technetium",UO<sub>3</sub>,https://doi.org/10.1787/bf86a907-en
Modified: pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
===================================================================
(Binary files differ)
Modified: pkg/CHNOSZ/vignettes/OBIGT.Rmd
===================================================================
--- pkg/CHNOSZ/vignettes/OBIGT.Rmd 2025-06-03 04:27:19 UTC (rev 917)
+++ pkg/CHNOSZ/vignettes/OBIGT.Rmd 2025-06-03 09:31:47 UTC (rev 918)
@@ -290,8 +290,6 @@
<div id="D-solid-inorganic" style="display: none">
## <a id="solid-inorganic" class="anchor"></a> `r setfile("inorganic_cr.csv")`
-Chamosite,7A and witherite were present in sprons92.dat but not in slop98.dat or later files, and are not included in CHNOSZ.
-The source of parameters used here for goethite is different from that in the slop files ([Shock, 2009](https://doi.org/10.2113/gsecongeo.104.8.1235)).
```{r reflist, results="asis", echo=FALSE}
```
Modified: pkg/CHNOSZ/vignettes/OBIGT.bib
===================================================================
--- pkg/CHNOSZ/vignettes/OBIGT.bib 2025-06-03 04:27:19 UTC (rev 917)
+++ pkg/CHNOSZ/vignettes/OBIGT.bib 2025-06-03 09:31:47 UTC (rev 918)
@@ -866,6 +866,14 @@
doi = {10.1016/S0016-7037(96)00339-0},
}
+ at Manual{SB99,
+ title = {{HC}h: {A} software package for geochemical equilibrium modelling. {U}ser's {G}uide},
+ author = {Shvarov, Yuri and Bastrakov, Evgeniy},
+ organization = {Australian Geological Survey Organisation, Record 1999/25},
+ year = {1999},
+ url = {https://pid.geoscience.gov.au/dataset/ga/25473},
+}
+
@Article{Ste01,
author = {Stefánsson, Andri},
journal = {Chemical Geology},
@@ -1070,7 +1078,7 @@
author = {Grayson Boyer and Everett Shock},
howpublished = {Zenodo},
note = {Version v0.0.2},
- title = {The Complicator (prototype) (v0.0.2)},
+ title = {The {C}omplicator (prototype) (v0.0.2)},
year = {2023},
doi = {10.5281/zenodo.8206644},
}
@@ -2131,3 +2139,14 @@
volume = {41},
doi = {10.1016/j.jct.2008.12.006},
}
+
+ at Article{Shv08,
+ author = {Shvarov, {\relax Yu}. V.},
+ journal = {Geochemistry International},
+ title = {{HC}h: new potentialities for the thermodynamic simulation of geochemical systems offered by {W}indows},
+ year = {2008},
+ number = {8},
+ pages = {834--839},
+ volume = {46},
+ doi = {10.1134/S0016702908080089},
+}
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