[CHNOSZ-commits] r386 - in pkg/CHNOSZ: . data demo inst/extdata/OBIGT

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Fri Feb 8 09:07:59 CET 2019 

Author: jedick
Date: 2019-02-08 09:07:59 +0100 (Fri, 08 Feb 2019)
New Revision: 386

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/data/refs.csv
   pkg/CHNOSZ/demo/glycinate.R
   pkg/CHNOSZ/inst/extdata/OBIGT/OldAA.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv.xz
   pkg/CHNOSZ/inst/extdata/OBIGT/inorganic_aq.csv.xz
   pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv.xz
Log:
OBIGT: clean up CHNOSZ references


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2019-02-08 03:57:38 UTC (rev 385)
+++ pkg/CHNOSZ/DESCRIPTION	2019-02-08 08:07:59 UTC (rev 386)
@@ -1,6 +1,6 @@
 Date: 2019-02-08
 Package: CHNOSZ
-Version: 1.1.3-93
+Version: 1.1.3-94
 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/data/refs.csv
===================================================================
--- pkg/CHNOSZ/data/refs.csv	2019-02-08 03:57:38 UTC (rev 385)
+++ pkg/CHNOSZ/data/refs.csv	2019-02-08 08:07:59 UTC (rev 386)
@@ -26,7 +26,8 @@
 RA87,"E. J. Reardon and D. K. Armstrong",1987,"Geochim. Cosmochim. Acta 51, 63-72","celestite GHS",https://doi.org/10.1016/0016-7037(87)90007-X
 Ber88,"R. G. Berman",1988,"J. Petrol. 29, 445-522",minerals,https://doi.org/10.1093/petrology/29.2.445
 SH88,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036","ionic species",https://doi.org/10.1016/0016-7037(88)90181-0
-SH88.1,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036","H<sub>2</sub>AsO<sub>3</sub><sup>-</sup>",https://doi.org/10.1016/0016-7037(88)90181-0
+SH88.1,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036","values of GHS",https://doi.org/10.1016/0016-7037(88)90181-0
+SH88.2,"E. L. Shock and H. C. Helgeson",1988,"Geochim. Cosmochim. Acta 52, 2009-2036","H<sub>2</sub>AsO<sub>3</sub><sup>-</sup>",https://doi.org/10.1016/0016-7037(88)90181-0
 SHS89,"E. L. Shock, H. C. Helgeson and D. A. Sverjensky",1989,"Geochim. Cosmochim. Acta 53, 2157-2183","inorganic neutral species",https://doi.org/10.1016/0016-7037(89)90341-4
 SHS89.1,"E. L. Shock, H. C. Helgeson and D. A. Sverjensky",1989,"Geochim. Cosmochim. Acta 53, 2157-2183","aqueous SiO<sub>2</sub>",https://doi.org/10.1016/0016-7037(89)90341-4
 Ber90,"R. G. Berman",1990,"Am. Mineral. 75, 328-344",annite,http://ammin.geoscienceworld.org/content/75/3-4/328
@@ -171,13 +172,13 @@
 ZZL+16.2,"K. Zimmer et al.",2016,"Comp. Geosci. 90, 97-111","Cp parameters listed in spronsbl.dat",https://doi.org/10.1016/j.cageo.2016.02.013
 ZZL+16.3,"K. Zimmer et al.",2016,"Comp. Geosci. 90, 97-111","dawsonite GHS",https://doi.org/10.1016/j.cageo.2016.02.013
 CHNOSZ.1,"J. M. Dick",2017,"CHNOSZ package documentation","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.",http://chnosz.net
-CHNOSZ.3,"J. M. Dick",2017,"CHNOSZ package documentation","metal-amino acid complexes: GHS were recalculated by adding the differences between values from @SK95 and @AH97b for alanate or glycinate to the properties of the complexes reported by @SK95.",http://chnosz.net
-CHNOSZ.5,"J. M. Dick",2017,"CHNOSZ package documentation","AuCl4- renamed to AuCl4-3",http://chnosz.net
-CHNOSZ.7,"J. M. Dick",2017,"CHNOSZ package documentation","charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by @PSK99",http://chnosz.net
-CHNOSZ.8,"J. M. Dick",2017,"CHNOSZ package documentation","Incorrect values of HKF a<sub>1</sub>--a<sub>4</sub> parameters for [-CH2NH2] were printed in Table 6 of @DLH06; corrected values are used here.",http://chnosz.net
-CHNOSZ.9,"J. M. Dick",2019,"CHNOSZ package documentation","recalculated values of Cp (those in @AKAE19 appear to be calculated using wrong sign on ω) and enthalpy (using ΔG=ΔH-TΔS and the entropies of the elements)",http://chnosz.net
-CHNOSZ.10,"J. M. Dick",2019,"CHNOSZ package documentation","Tl(Gly) and Tl(Gly)<sub>2</sub><sup>-</sup>: replace Ti with Tl",http://chnosz.net
-CHNOSZ.11,"J. M. Dick",2019,"CHNOSZ package documentation","HSiO<sub>3</sub><sup>-</sup>: GHS recalculated by adding difference from SiO<sub>2</sub> [@SSH97] to updated values for SiO<sub>2</sub> [@AS04]",http://chnosz.net
+CHNOSZ.2,"J. M. Dick",2017,"CHNOSZ package documentation","metal-amino acid complexes: GHS were recalculated by adding the differences between values from @SK95 and @AH97b for alanate or glycinate to the properties of the complexes reported by @SK95.",http://chnosz.net
+CHNOSZ.3,"J. M. Dick",2017,"CHNOSZ package documentation","AuCl4- renamed to AuCl4-3",http://chnosz.net
+CHNOSZ.4,"J. M. Dick",2017,"CHNOSZ package documentation","charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by @PSK99",http://chnosz.net
+CHNOSZ.5,"J. M. Dick",2017,"CHNOSZ package documentation","Incorrect values of HKF a<sub>1</sub>--a<sub>4</sub> parameters for [-CH2NH2] were printed in Table 6 of @DLH06; corrected values are used here.",http://chnosz.net
+CHNOSZ.6,"J. M. Dick",2019,"CHNOSZ package documentation","recalculated values of Cp (those in @AKAE19 appear to be calculated using wrong sign on ω) and enthalpy (using ΔG=ΔH-TΔS and the entropies of the elements)",http://chnosz.net
+CHNOSZ.7,"J. M. Dick",2019,"CHNOSZ package documentation","Tl(Gly) and Tl(Gly)<sub>2</sub><sup>-</sup>: change Ti to Tl",http://chnosz.net
+CHNOSZ.8,"J. M. Dick",2019,"CHNOSZ package documentation","HSiO<sub>3</sub><sup>-</sup>: GHS recalculated by adding difference from SiO<sub>2</sub> [@SSH97] to updated values for SiO<sub>2</sub> [@AS04]",http://chnosz.net
 LCT17,"A. R. Lowe, J. S. Cox and P. R. Tremaine",2017,"J. Chem. Thermodynamics 112, 129-145","adenine HKF parameters",https://doi.org/10.1016/j.jct.2017.04.005
 DEW17,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","other data from Aqueous Species Table in spreadsheet (see detailed references there)",http://www.dewcommunity.org
 DEW17.1,"D. A. Sverjensky et al.",2017,"Deep Earth Water (DEW) spreadsheet","revised with new predicted a1 for ions",http://www.dewcommunity.org

Modified: pkg/CHNOSZ/demo/glycinate.R
===================================================================
--- pkg/CHNOSZ/demo/glycinate.R	2019-02-08 03:57:38 UTC (rev 385)
+++ pkg/CHNOSZ/demo/glycinate.R	2019-02-08 08:07:59 UTC (rev 386)
@@ -35,19 +35,20 @@
 
 # set up the plots
 layout(matrix(1:6, byrow = TRUE, nrow = 2), widths = c(2, 2, 1))
-par(mar = c(4, 3.2, 2.5, 0.5), mgp = c(2, 1, 0), las = 1, cex = 0.8)
+par(mar = c(4, 3.2, 2.5, 0.5), mgp = c(2.1, 1, 0), las = 1, cex = 0.8)
 xlab <- axis.label("T")
 ylab <- axis.label("logK")
 
 # first row: divalent metals
 matplot(T, sapply(logK_di1, c), type = "l", lwd = 2, lty = 1, xlab = xlab, ylab = ylab)
 matplot(T, sapply(logK_di1_SK95, c), type = "l", lwd = 2, lty = 2, add = TRUE)
-legend(-5, 7.7, c("Azadi et al., 2019", "Shock and Koretsky, 1995"), lty = c(1, 2), bty = "n", cex = 1)
-mtext(expression(M^"+2" + Gly^"-" == M*(Gly)^"+"), line = 0.5)
+legend(-9, 7.7, c("Azadi et al., 2019", "Shock and Koretsky, 1995"), lty = c(1, 2), bty = "n", cex = 1)
+# \u21cc is the double reaction arrow
+mtext(expression(M^"+2" + Gly^"-"~"\u21cc"~M*(Gly)^"+"), line = 0.5)
 matplot(T, sapply(logK_di2, c), type = "l", lwd = 2, lty = 1, xlab = xlab, ylab = ylab)
 matplot(T, sapply(logK_di2_SK95, c), type = "l", lwd = 2, lty = 2, add = TRUE)
-legend(-5, 14, c("Azadi et al., 2019", "Shock and Koretsky, 1995"), lty = c(1, 2), bty = "n", cex = 1)
-mtext(expression(M^"+2" + 2*Gly^"-" == M*(Gly)[2]), line = 0.5)
+legend(-9, 14, c("Azadi et al., 2019", "Shock and Koretsky, 1995"), lty = c(1, 2), bty = "n", cex = 1)
+mtext(expression(M^"+2" + 2*Gly^"-"~"\u21cc"~M*(Gly)[2]), line = 0.5)
 plot.new()
 par(xpd = NA)
 legend("right", as.expression(lapply(di, expr.species)), lty = 1, col = 1:6, bty = "n", cex = 1.2, lwd = 2)
@@ -58,9 +59,9 @@
 
 # second row: monovalent metals
 matplot(T, sapply(logK_mo1, c), type = "l", lwd = 2, lty = 1, xlab = xlab, ylab = ylab)
-mtext(expression(M^"+" + Gly^"-" == M*(Gly)), line = 0.5)
+mtext(expression(M^"+" + Gly^"-"~"\u21cc"~M*(Gly)), line = 0.5)
 matplot(T, sapply(logK_mo2, c), type = "l", lwd = 2, lty = 1, xlab = xlab, ylab = ylab)
-mtext(expression(M^"+" + 2*Gly^"-" == M*(Gly)[2]^"-"), line = 0.5)
+mtext(expression(M^"+" + 2*Gly^"-"~"\u21cc"~M*(Gly)[2]^"-"), line = 0.5)
 plot.new()
 par(xpd = NA)
 legend("right", as.expression(lapply(mo, expr.species)), lty = 1, col = 1:5, bty = "n", cex = 1.2, lwd = 2)

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/OldAA.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/OldAA.csv	2019-02-08 03:57:38 UTC (rev 385)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/OldAA.csv	2019-02-08 08:07:59 UTC (rev 386)
@@ -11,55 +11,55 @@
 [UPBB],NA,C2H2NO,aq,DLH06.6,NA,25.Aug.06,-21436,-45220,1.62,-4.496,26.296,8.1,-3.75,-6.73,1.13,11.2,-7.5,0.05,0
 alanate,NA,C3H6NO2-,aq,"SK95.1 [S98]",AH97b.1,3.Sep.06,-75360,-121470,30.71,17.8,61.88,10.6281,17.3648,0.6505,-3.4968,12.685,-4.1859,1.17,-1
 glycinate,NA,C2H4NO2-,aq,"SK95.1 [S98]",AH97b.1,3.Sep.06,-77610,-114190,30.07,-6.6,43.77,8.1592,11.7696,1.921,-3.2655,12.9389,-4.1859,1.1975,-1
-Ca(Gly)+,NA,Ca(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-211570,-240519,34.375,59.3,32.6,6.2431,7.4595,2.8241,-3.0873,41.4246,9.0464,0.0543,1
-Ca(Gly)2,NA,Ca(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-290215,-351722,77.929,131,89,13.9371,26.2517,-4.5733,-3.8641,82.6597,23.6485,-0.03,0
-Mg(Gly)+,NA,Mg(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-190820,-227064,7.788,64.2,28.7,5.8466,6.4953,3.1944,-3.0474,48.0086,10.0502,0.4555,1
-Mg(Gly)2,NA,Mg(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-272534,-343783,43.136,140.6,84.7,13.3443,24.8034,-4.0028,-3.8043,88.2942,25.6069,-0.03,0
-Sr(Gly)+,NA,Sr(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-213664,-241197,42.515,53.6,33.3,6.3007,7.6019,2.7652,-3.0932,36.9719,7.8914,-0.0684,1
-Sr(Gly)2,NA,Sr(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-291859,-351200,88.581,119.9,89.8,14.0476,26.5176,-4.6704,-3.8751,76.1763,21.395,-0.03,0
-Ba(Gly)+,NA,Ba(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-213671,-237698,55.917,48.6,38.7,6.9656,9.2295,2.1164,-3.1604,32.1389,6.8602,-0.2709,1
-Ba(Gly)2,NA,Ba(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-292479,-347082,106.12,110.1,95.8,14.8647,28.514,-5.4575,-3.9577,70.3874,19.383,-0.03,0
-Mn(Gly)+,NA,Mn(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-137101,-167693,26.59,67,33.7,6.4299,7.9186,2.6372,-3.1063,47.0493,10.6185,0.1739,1
-Mn(Gly)2,NA,Mn(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-218761,-282627,67.741,146.1,90.2,14.1002,26.6481,-4.7253,-3.8805,91.4846,26.7157,-0.03,0
-Fe(Gly)+,NA,Fe(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-105368,-137141,21.59,58,28,5.6774,6.0837,3.3533,-3.0304,42.4593,8.7852,0.2482,1
-Fe(Gly)2,NA,Fe(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-187369,-252307,61.198,128.5,83.9,13.2339,24.5311,-3.8903,-3.793,81.1932,23.1388,-0.03,0
-Ni(Gly)+,NA,Ni(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-96871,-131179,13.59,49.9,20.4,4.6813,3.6515,4.3097,-2.9299,38.8214,7.1352,0.3686,1
-Ni(Gly)2,NA,Ni(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-181191,-249835,51.18,112.7,75.4,12.0787,21.7107,-2.7819,-3.6764,71.9311,19.9195,-0.03,0
-Cu(Gly)+,NA,Cu(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-73625,-104298,26.59,63.4,25.3,5.2864,5.1238,3.7413,-2.9907,44.9395,9.8852,0.1739,1
-Cu(Gly)2,NA,Cu(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-161137,-225550,66.18,139,80.9,12.8262,23.5338,-3.4944,-3.7518,87.3679,25.285,-0.03,0
-Zn(Gly)+,NA,Zn(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-120148,-153499,19.59,62.1,25.6,5.3677,5.3226,3.6628,-2.9989,45.1185,9.6102,0.2792,1
-Zn(Gly)2,NA,Zn(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-203799,-271188,58.18,136.4,81.3,12.8771,23.6625,-3.5537,-3.7571,85.8243,24.7484,-0.03,0
-Pb(Gly)+,NA,Pb(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-90780,-114202,58.508,47.7,35.3,6.4949,8.079,2.5712,-3.1129,31.2483,6.6769,-0.3103,1
-Pb(Gly)2,NA,Pb(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-173013,-226772,109.51,108.3,92.1,14.355,27.2722,-4.9746,-3.9063,69.3582,19.0253,-0.03,0
-Co(Gly)+,NA,Co(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-97525,-130972,16.59,58.7,25.5,5.3683,5.3273,3.6539,-2.9991,43.5722,8.9227,0.326,1
-Co(Gly)2,NA,Co(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-180617,-247207,58.18,129.8,81.2,12.8601,23.6197,-3.5341,-3.7553,81.9652,23.407,-0.03,0
-Cd(Gly)+,NA,Cd(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-102566,-133978,28.59,68.4,35.3,6.6477,8.4525,2.4231,-3.1283,47.5446,10.8935,0.1417,1
-Cd(Gly)2,NA,Cd(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-185236,-250387,68.18,148.7,92.1,14.355,27.2722,-4.9746,-3.9063,93.0282,27.2523,-0.03,0
-Eu(Gly)+,NA,Eu(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-208959,-236026,49.509,89.8,50.3,8.5841,13.176,0.5767,-3.3236,57.1645,15.2476,-0.1738,1
-Eu(Gly)2,NA,Eu(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-288477,-346709,97.734,190.4,108.7,16.6314,32.8272,-7.1514,-4.136,117.4699,35.7476,-0.03,0
-Ca(Alan)+,NA,Ca(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-209172,-247643,35.015,104.6,50.7,8.7124,13.4888,0.454,-3.3365,67.7227,18.2713,0.0279,1
-Ca(Alan)2,NA,Ca(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-285446,-365834,79.755,239.1,127.3,19.1765,39.0448,-9.6021,-4.393,146.0369,45.6768,-0.03,0
-Mg(Alan)+,NA,Mg(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-186539,-232305,8.428,109.5,46.8,8.3169,12.5282,0.821,-3.2968,74.3351,19.275,0.4322,1
-Mg(Alan)2,NA,Mg(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-263631,-353761,44.962,248.8,123,18.5836,37.5967,-9.0318,-4.3331,151.6713,47.6352,-0.03,0
-Sr(Alan)+,NA,Sr(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-211130,-248184,43.155,98.9,51.4,8.77,13.6312,0.3947,-3.3424,63.2691,17.1163,-0.0948,1
-Sr(Alan)2,NA,Sr(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-286831,-365053,90.407,228.1,128.1,19.2869,39.3109,-9.699,-4.404,139.5534,43.4233,-0.03,0
-Ba(Alan)+,NA,Ba(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-210713,-244263,56.557,93.7,56.8,9.4348,15.2528,-0.2391,-3.4095,58.4325,16.085,-0.2977,1
-Ba(Alan)2,NA,Ba(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-286687,-360171,107.946,218.2,134.1,20.104,41.3073,-10.4865,-4.4865,133.7647,41.4112,-0.03,0
-Mn(Alan)+,NA,Mn(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-134280,-173740,29.425,112.3,51.8,8.8873,13.9167,0.2842,-3.3542,73.0237,19.8433,0.1124,1
-Mn(Alan)2,NA,Mn(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-213474,-295365,72.44,254.2,128.5,19.3395,39.4414,-9.7539,-4.4094,154.8617,48.744,-0.03,0
-Fe(Alan)+,NA,Fe(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-103952,-146326,18.518,103.3,46.1,8.1661,12.1558,0.976,-3.2814,69.2856,18.01,0.2792,1
-Fe(Alan)2,NA,Fe(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-184387,-269655,58.166,236.6,122.2,18.4732,37.3244,-8.9189,-4.3219,144.5703,45.1671,-0.03,0
-Ni(Alan)+,NA,Ni(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-94227,-137691,15.46,95.2,38.5,7.1451,9.664,1.9536,-3.1784,64.9703,16.36,0.326,1
-Ni(Alan)2,NA,Ni(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-175945,-264092,50.92,220.8,113.8,17.318,34.504,-7.8105,-4.2053,135.3083,41.9478,-0.03,0
-Cu(Alan)+,NA,Cu(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,06.Feb.19,-71295,-110530,25.46,108.7,43.4,7.7387,11.1165,1.3762,-3.2385,70.7759,19.11,0.0974,1
-Cu(Alan)2,NA,Cu(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,06.Feb.19,-156054,-238480,65.92,247.2,119.2,18.0655,36.3271,-8.523,-4.2807,150.7452,47.3132,-0.03,0
-Zn(Alan)+,NA,Zn(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-117313,-161024,17.46,107.4,43.8,7.8514,11.3891,1.2746,-3.2497,71.8106,18.835,0.2956,1
-Zn(Alan)2,NA,Zn(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-198512,-284509,60.92,244.5,119.6,18.1164,36.4558,-8.5823,-4.286,149.2015,46.7767,-0.03,0
-Pb(Alan)+,NA,Pb(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-87891,-120835,59.148,93,53.4,8.964,14.1088,0.1992,-3.3622,57.5413,15.9017,-0.3372,1
-Pb(Alan)2,NA,Pb(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-167671,-240311,111.336,216.4,130.4,19.5944,40.0653,-10.0034,-4.4352,132.7356,41.0535,-0.03,0
-Co(Alan)+,NA,Co(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-94799,-136805,20.46,104,43.6,7.8202,11.3148,1.299,-3.2467,69.3955,18.1475,0.2482,1
-Co(Alan)2,NA,Co(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-175193,-260392,60.92,238,119.4,18.0995,36.4127,-8.5626,-4.2842,145.3423,45.4353,-0.03,0
-Cd(Alan)+,NA,Cd(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-100782,-141576,29.698,113.7,53.4,9.1151,14.4742,0.063,-3.3773,73.7914,20.1183,0.1098,1
-Cd(Alan)2,NA,Cd(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-181340,-264540,72.797,256.8,130.4,19.5944,40.0653,-10.0034,-4.4352,156.4053,49.2806,-0.03,0
-Eu(Alan)+,NA,Eu(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-206029,-242617,50.149,135,68.4,11.0532,19.2058,-1.7947,-3.5729,83.4588,24.4724,-0.2006,1
-Eu(Alan)2,NA,Eu(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.3,3.Sep.06,-282521,-359634,99.56,298.5,147,21.8707,45.6205,-12.1799,-4.6649,180.847,57.7759,-0.03,0
+Ca(Gly)+,NA,Ca(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-211570,-240519,34.375,59.3,32.6,6.2431,7.4595,2.8241,-3.0873,41.4246,9.0464,0.0543,1
+Ca(Gly)2,NA,Ca(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-290215,-351722,77.929,131,89,13.9371,26.2517,-4.5733,-3.8641,82.6597,23.6485,-0.03,0
+Mg(Gly)+,NA,Mg(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-190820,-227064,7.788,64.2,28.7,5.8466,6.4953,3.1944,-3.0474,48.0086,10.0502,0.4555,1
+Mg(Gly)2,NA,Mg(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-272534,-343783,43.136,140.6,84.7,13.3443,24.8034,-4.0028,-3.8043,88.2942,25.6069,-0.03,0
+Sr(Gly)+,NA,Sr(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-213664,-241197,42.515,53.6,33.3,6.3007,7.6019,2.7652,-3.0932,36.9719,7.8914,-0.0684,1
+Sr(Gly)2,NA,Sr(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-291859,-351200,88.581,119.9,89.8,14.0476,26.5176,-4.6704,-3.8751,76.1763,21.395,-0.03,0
+Ba(Gly)+,NA,Ba(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-213671,-237698,55.917,48.6,38.7,6.9656,9.2295,2.1164,-3.1604,32.1389,6.8602,-0.2709,1
+Ba(Gly)2,NA,Ba(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-292479,-347082,106.12,110.1,95.8,14.8647,28.514,-5.4575,-3.9577,70.3874,19.383,-0.03,0
+Mn(Gly)+,NA,Mn(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-137101,-167693,26.59,67,33.7,6.4299,7.9186,2.6372,-3.1063,47.0493,10.6185,0.1739,1
+Mn(Gly)2,NA,Mn(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-218761,-282627,67.741,146.1,90.2,14.1002,26.6481,-4.7253,-3.8805,91.4846,26.7157,-0.03,0
+Fe(Gly)+,NA,Fe(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-105368,-137141,21.59,58,28,5.6774,6.0837,3.3533,-3.0304,42.4593,8.7852,0.2482,1
+Fe(Gly)2,NA,Fe(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-187369,-252307,61.198,128.5,83.9,13.2339,24.5311,-3.8903,-3.793,81.1932,23.1388,-0.03,0
+Ni(Gly)+,NA,Ni(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-96871,-131179,13.59,49.9,20.4,4.6813,3.6515,4.3097,-2.9299,38.8214,7.1352,0.3686,1
+Ni(Gly)2,NA,Ni(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-181191,-249835,51.18,112.7,75.4,12.0787,21.7107,-2.7819,-3.6764,71.9311,19.9195,-0.03,0
+Cu(Gly)+,NA,Cu(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-73625,-104298,26.59,63.4,25.3,5.2864,5.1238,3.7413,-2.9907,44.9395,9.8852,0.1739,1
+Cu(Gly)2,NA,Cu(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-161137,-225550,66.18,139,80.9,12.8262,23.5338,-3.4944,-3.7518,87.3679,25.285,-0.03,0
+Zn(Gly)+,NA,Zn(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-120148,-153499,19.59,62.1,25.6,5.3677,5.3226,3.6628,-2.9989,45.1185,9.6102,0.2792,1
+Zn(Gly)2,NA,Zn(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-203799,-271188,58.18,136.4,81.3,12.8771,23.6625,-3.5537,-3.7571,85.8243,24.7484,-0.03,0
+Pb(Gly)+,NA,Pb(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-90780,-114202,58.508,47.7,35.3,6.4949,8.079,2.5712,-3.1129,31.2483,6.6769,-0.3103,1
+Pb(Gly)2,NA,Pb(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-173013,-226772,109.51,108.3,92.1,14.355,27.2722,-4.9746,-3.9063,69.3582,19.0253,-0.03,0
+Co(Gly)+,NA,Co(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-97525,-130972,16.59,58.7,25.5,5.3683,5.3273,3.6539,-2.9991,43.5722,8.9227,0.326,1
+Co(Gly)2,NA,Co(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-180617,-247207,58.18,129.8,81.2,12.8601,23.6197,-3.5341,-3.7553,81.9652,23.407,-0.03,0
+Cd(Gly)+,NA,Cd(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-102566,-133978,28.59,68.4,35.3,6.6477,8.4525,2.4231,-3.1283,47.5446,10.8935,0.1417,1
+Cd(Gly)2,NA,Cd(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-185236,-250387,68.18,148.7,92.1,14.355,27.2722,-4.9746,-3.9063,93.0282,27.2523,-0.03,0
+Eu(Gly)+,NA,Eu(C2H4NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-208959,-236026,49.509,89.8,50.3,8.5841,13.176,0.5767,-3.3236,57.1645,15.2476,-0.1738,1
+Eu(Gly)2,NA,Eu(C2H4NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-288477,-346709,97.734,190.4,108.7,16.6314,32.8272,-7.1514,-4.136,117.4699,35.7476,-0.03,0
+Ca(Alan)+,NA,Ca(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-209172,-247643,35.015,104.6,50.7,8.7124,13.4888,0.454,-3.3365,67.7227,18.2713,0.0279,1
+Ca(Alan)2,NA,Ca(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-285446,-365834,79.755,239.1,127.3,19.1765,39.0448,-9.6021,-4.393,146.0369,45.6768,-0.03,0
+Mg(Alan)+,NA,Mg(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-186539,-232305,8.428,109.5,46.8,8.3169,12.5282,0.821,-3.2968,74.3351,19.275,0.4322,1
+Mg(Alan)2,NA,Mg(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-263631,-353761,44.962,248.8,123,18.5836,37.5967,-9.0318,-4.3331,151.6713,47.6352,-0.03,0
+Sr(Alan)+,NA,Sr(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-211130,-248184,43.155,98.9,51.4,8.77,13.6312,0.3947,-3.3424,63.2691,17.1163,-0.0948,1
+Sr(Alan)2,NA,Sr(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-286831,-365053,90.407,228.1,128.1,19.2869,39.3109,-9.699,-4.404,139.5534,43.4233,-0.03,0
+Ba(Alan)+,NA,Ba(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-210713,-244263,56.557,93.7,56.8,9.4348,15.2528,-0.2391,-3.4095,58.4325,16.085,-0.2977,1
+Ba(Alan)2,NA,Ba(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-286687,-360171,107.946,218.2,134.1,20.104,41.3073,-10.4865,-4.4865,133.7647,41.4112,-0.03,0
+Mn(Alan)+,NA,Mn(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-134280,-173740,29.425,112.3,51.8,8.8873,13.9167,0.2842,-3.3542,73.0237,19.8433,0.1124,1
+Mn(Alan)2,NA,Mn(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-213474,-295365,72.44,254.2,128.5,19.3395,39.4414,-9.7539,-4.4094,154.8617,48.744,-0.03,0
+Fe(Alan)+,NA,Fe(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-103952,-146326,18.518,103.3,46.1,8.1661,12.1558,0.976,-3.2814,69.2856,18.01,0.2792,1
+Fe(Alan)2,NA,Fe(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-184387,-269655,58.166,236.6,122.2,18.4732,37.3244,-8.9189,-4.3219,144.5703,45.1671,-0.03,0
+Ni(Alan)+,NA,Ni(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-94227,-137691,15.46,95.2,38.5,7.1451,9.664,1.9536,-3.1784,64.9703,16.36,0.326,1
+Ni(Alan)2,NA,Ni(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-175945,-264092,50.92,220.8,113.8,17.318,34.504,-7.8105,-4.2053,135.3083,41.9478,-0.03,0
+Cu(Alan)+,NA,Cu(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,06.Feb.19,-71295,-110530,25.46,108.7,43.4,7.7387,11.1165,1.3762,-3.2385,70.7759,19.11,0.0974,1
+Cu(Alan)2,NA,Cu(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,06.Feb.19,-156054,-238480,65.92,247.2,119.2,18.0655,36.3271,-8.523,-4.2807,150.7452,47.3132,-0.03,0
+Zn(Alan)+,NA,Zn(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-117313,-161024,17.46,107.4,43.8,7.8514,11.3891,1.2746,-3.2497,71.8106,18.835,0.2956,1
+Zn(Alan)2,NA,Zn(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-198512,-284509,60.92,244.5,119.6,18.1164,36.4558,-8.5823,-4.286,149.2015,46.7767,-0.03,0
+Pb(Alan)+,NA,Pb(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-87891,-120835,59.148,93,53.4,8.964,14.1088,0.1992,-3.3622,57.5413,15.9017,-0.3372,1
+Pb(Alan)2,NA,Pb(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-167671,-240311,111.336,216.4,130.4,19.5944,40.0653,-10.0034,-4.4352,132.7356,41.0535,-0.03,0
+Co(Alan)+,NA,Co(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-94799,-136805,20.46,104,43.6,7.8202,11.3148,1.299,-3.2467,69.3955,18.1475,0.2482,1
+Co(Alan)2,NA,Co(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-175193,-260392,60.92,238,119.4,18.0995,36.4127,-8.5626,-4.2842,145.3423,45.4353,-0.03,0
+Cd(Alan)+,NA,Cd(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-100782,-141576,29.698,113.7,53.4,9.1151,14.4742,0.063,-3.3773,73.7914,20.1183,0.1098,1
+Cd(Alan)2,NA,Cd(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-181340,-264540,72.797,256.8,130.4,19.5944,40.0653,-10.0034,-4.4352,156.4053,49.2806,-0.03,0
+Eu(Alan)+,NA,Eu(C3H6NO2)+,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-206029,-242617,50.149,135,68.4,11.0532,19.2058,-1.7947,-3.5729,83.4588,24.4724,-0.2006,1
+Eu(Alan)2,NA,Eu(C3H6NO2)2,aq,"SK95.1 [S98]",CHNOSZ.2,3.Sep.06,-282521,-359634,99.56,298.5,147,21.8707,45.6205,-12.1799,-4.6649,180.847,57.7759,-0.03,0

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv	2019-02-08 03:57:38 UTC (rev 385)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/SLOP98.csv	2019-02-08 08:07:59 UTC (rev 386)
@@ -2,13 +2,13 @@
 AuCl,AuCl,AuCl,aq,"SSH97.1 [S98]",NA,2.Oct.97,-3184,-2140,41.47,-9.83,38.61,7.0357,9.4008,2.0481,-3.1676,0.0551,-5.0371,-0.038,0
 AuCl2-,AuCl2-,AuCl2-,aq,"SSH97.1 [S98]",NA,2.Oct.97,-36781,-44725,53.6,-24.52,69.26,11.5192,20.3482,-2.2547,-3.6201,-0.6764,-8.03,0.8173,-1
 AuCl3-2,AuCl3-2,AuCl3-2,aq,"SSH97.1 [S98]",NA,2.Oct.97,-67811,-86023,61.39,-43.48,103.42,16.6878,32.9687,-7.2151,-4.1419,1.7155,-11.891,2.2827,-2
-AuCl4-3,AuCl4-3,AuCl4-3,aq,"SSH97.1 [S98]",CHNOSZ.5,2.Oct.97,-35332,23573,-32.72,-1.36,-20.66,-0.5361,-9.0876,9.3148,-2.4033,19.7251,-3.3107,1.5579,-3
+AuCl4-3,AuCl4-3,AuCl4-3,aq,"SSH97.1 [S98]",CHNOSZ.3,2.Oct.97,-35332,23573,-32.72,-1.36,-20.66,-0.5361,-9.0876,9.3148,-2.4033,19.7251,-3.3107,1.5579,-3
 Au(HS)2-,Au(HS)2-,Au(HS)2-,aq,"SSH97.1 [S98]",NA,9.Oct.97,2429,-2509,56.77,6.06,75.39,12.342,22.3572,-3.0443,-3.7032,16.8038,-1.8007,0.7693,-1
-Au+,Au+,Au+,aq,"SSWS97.2 [S98]",NA,13.Nov.97,39000,47900,25.6,-0.3,12.5,3.5312,0.8428,5.4139,-2.8137,7.5089,-3.0956,0.1648,1
-Au+3,Au+3,Au+3,aq,"SSWS97.2 [S98]",NA,13.Nov.97,103600,97800,-54.8,-8.2,-31.4,-1.7167,-11.9654,10.4352,-2.2843,23.5775,-4.7048,2.4115,3
+Au+,Au+,Au+,aq,"SSWS97.2 [S98]",SH88.1,13.Nov.97,39000,47900,25.6,-0.3,12.5,3.5312,0.8428,5.4139,-2.8137,7.5089,-3.0956,0.1648,1
+Au+3,Au+3,Au+3,aq,"SSWS97.2 [S98]",SH88.1,13.Nov.97,103600,97800,-54.8,-8.2,-31.4,-1.7167,-11.9654,10.4352,-2.2843,23.5775,-4.7048,2.4115,3
 Au(Ac),NA,AuCH3COO,aq,"SK93.1 [S98]",NA,10.Sep.92,-49870,-68310,48,56.1,61.8,10.213,17.1576,-0.9969,-3.4882,38.7432,8.3843,-0.03,0
 Au(Ac)2-,NA,Au(CH3COO)2-,aq,"SK93.1 [S98]",NA,10.Sep.92,-138240,-186750,61.3,132.8,118.3,18.1917,36.6392,-8.6534,-4.2936,90.461,24.0193,0.701,-1
-H2AsO3-,H2AsO3-,H2AsO3-,aq,"SH88.1 [S92]",NA,3.Jul.87,-140330,-170840,26.4,-2.9,26.4,5.7934,6.3646,3.2485,-3.0421,15.8032,-3.6253,1.2305,-1
+H2AsO3-,H2AsO3-,H2AsO3-,aq,"SH88.2 [S92]",NA,3.Jul.87,-140330,-170840,26.4,-2.9,26.4,5.7934,6.3646,3.2485,-3.0421,15.8032,-3.6253,1.2305,-1
 AsO4-3,AsO4-3,AsO4-3,aq,"SSWS97.3 [S98]",NA,11.Nov.97,-154970,-212270,-38.9,-116.1,-18.7,1.0308,-5.2609,7.8091,-2.5614,-12.1352,-26.6841,5.399,-3
 HAsO4-2,HAsO4-2,HAsO4-2,aq,"SSWS97.3 [S98]",NA,11.Nov.97,-170790,-216620,-0.4,-47.5,11.3,4.3994,2.9611,4.5853,-2.9013,7.9908,-12.7102,3.2197,-2
 H2AsO4-,H2AsO4-,H2AsO4-,aq,"SSWS97.3 [S98]",NA,11.Nov.97,-180010,-217390,28,-0.6,33.4,6.7429,8.6835,2.3351,-3.1379,16.9206,-3.1567,1.2055,-1

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv.xz
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv.xz	2019-02-08 03:57:38 UTC (rev 385)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv.xz	2019-02-08 08:07:59 UTC (rev 386)
@@ -1,4 +1,4 @@
-ý7zXZ  æÖ´F !   t/å£à¯z4] 7Iýúb‹¿ñ9²¶Ë¦¨•TB;qý"½qù¦cL;ù"ß“<²ëbï¨gò;ø¥Kä‡¥Šfœ‘1Æw?oz†ÆCþ­aì]IØŽ¨Ý5i‡*U9œ—X‘×0wã±tGƒØꪥáýA¢æ‰Yo|Û¥XQ$š{ÃÏ16¦\O¯]x¡˜t%	­È~žA2Ké¹¾2õ
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[TRUNCATED]

To get the complete diff run:
    svnlook diff /svnroot/chnosz -r 386

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