brom: bromic acid data from Glaser et al 2014

In troelsring/ABCharge: ABCharge

Description

Data to find optimal pK for bromic acid

Usage

data("brom")

Format

A workspace.

brom

Dataframe of Table S4 in Glaser et al.

TOTAL

Matrix of buffer concentrations.

Source

Glaser RE et al. Dynamical approach to multiequilibria problems for mixtures of acids and their conjugate bases. J Chem Educ 2014; 91: 1009-1016

Examples

data(brom)
pK11 <- -3
pK12 <- 2
Na <- 0.1
kw <- 1e-14
PKBr <- seq(-2,2,by=0.2)
KABr <- 10^-PKBr

pHRES <- c();KpH <- c(); Charge <- IonStr <- iterations <- CCCH <- RCCH <-
    UNCOR_pH <- III <- c()
FF1 <- array(rep(NA,2*21),c(21,2))
SPECS <- FSPECS <- array(rep(NA,5*21),c(21,5))

for (j in 1:21) {
    WA <- list(buffs=list(),KA=list())
    WA$buffs = list("Sulfuric","Brom")
    WA$KA <- list(c(10^-pK11,10^-pK12),c(KABr[j]))

    pHRES[j]  <-  pH_general(Na=Na,K=0,Cl=0,Lact=0,Ca=0,Mg=0,PCO2=0,Alb=0,WA=WA,
                             TOT=TOTAL[j,],A=0.5108,b=0.1)$pH
    (UNCOR_pH[j] <- pH_general(Na=Na,K=0,Cl=0,Lact=0,Ca=0,Mg=0,PCO2=0,Alb=0,
    WA=WA,TOT=TOTAL[j,],A=0.5108,b=0.1)$UNCOR_pH)
    SPECS[j,] <- pH_general(Na=Na,K=0,Cl=0,Lact=0,Ca=0,Mg=0,PCO2=0,Alb=0,WA=WA,
                            TOT=TOTAL[j,],A=0.5108,b=0.1)$SPECS
    FF1[j,]  <- pH_general(Na=Na,K=0,Cl=0,Lact=0,Ca=0,Mg=0,PCO2=0,Alb=0,WA=WA,
                           TOT=TOTAL[j,],A=0.5108,b=0.1)$FF1
    Charge[j]<- pH_general(Na=Na,K=0,Cl=0,Lact=0,Ca=0,Mg=0,PCO2=0,Alb=0,WA=WA,
                           TOT=TOTAL[j,],A=0.5108,b=0.1)$Charge
    III[j]  <- pH_general(Na=Na,K=0,Cl=0,Lact=0,Ca=0,Mg=0,PCO2=0,Alb=0,WA=WA,
                          TOT=TOTAL[j,],A=0.5108,b=0.1)$II
    FSPECS[j,] <- pH_general(Na=Na,K=0,Cl=0,Lact=0,Ca=0,Mg=0,PCO2=0,Alb=0,WA=WA,
                             TOT=TOTAL[j,],A=0.5108,b=0.1)$FSPECS
}

ddf <- data.frame(pHobs=brom$pH,pHmod=UNCOR_pH)
gg <- ggplot2::ggplot()
gg <- gg + ggplot2::geom_point(data=ddf,ggplot2::aes(x=pHobs,y=pHmod))
gg + ggplot2::geom_abline(intercept=0,slope=1,col="red")+
ggplot2::xlab("pH from Glaser")+
    ggplot2::ylab("Modeled pH")

#correlation modeled-measured
(XX <- cor.test(brom$pH,UNCOR_pH)$estimate)

summary(brom$pH-UNCOR_pH)
GLBromat <- brom[,4]
GLBrH    <- brom[,5]

dddd <- data.frame(pH=UNCOR_pH,PKBR=PKBr,BRO3=FSPECS[,5],HBRO3=FSPECS[,4],
                   GLBromat,GLBrH)

gg <- ggplot2::ggplot()
gg <- gg + ggplot2::geom_line(data=dddd,ggplot2::aes(x=PKBr,y=pH),col="green",
                              size=1)
gg <- gg + ggplot2::geom_line(data=dddd,ggplot2::aes(x=PKBr,y=BRO3),col="red",
                              size=1)
gg <- gg + ggplot2::geom_line(data=dddd,ggplot2::aes(x=PKBr,y=HBRO3),col="blue",
                              size=1)
gg <- gg + ggplot2::geom_point(data=dddd,ggplot2::aes(x=PKBr,y=pH),col="green",
                               size=2)
gg <- gg + ggplot2::geom_point(data=dddd,ggplot2::aes(x=PKBr,y=BRO3),col="red",
                               size=2)
gg <- gg + ggplot2::geom_point(data=dddd,ggplot2::aes(x=PKBr,y=HBRO3),
                               col="blue",size=2)+
    ggplot2::scale_y_continuous(breaks=seq(-0.02,0.12,by=0.02))+
    ggplot2::scale_x_continuous(breaks=seq(-2.5,2.5,by=0.5))+
    ggplot2::xlab("pKBr")+
    ggplot2::ylab("pH (green) and concentrations M")
gg

dd <- ggplot2::ggplot()
dd <- dd + ggplot2::geom_point(data=dddd,ggplot2::aes(x=GLBromat,y=BRO3))+
    ggplot2::geom_abline(intercept=0,slope=1,col="red")
dd

dd <- ggplot2::ggplot()
dd <- dd + ggplot2::geom_point(data=dddd,ggplot2::aes(x=GLBrH,y=HBRO3))+
    ggplot2::geom_abline(intercept=0,slope=1,col="red")
dd

ddde <- data.frame(pH=pHRES,PKBR=PKBr,BRO3=SPECS[,5],HBRO3=SPECS[,4])

gg <- ggplot2::ggplot()
gg <- gg + ggplot2::geom_line(data=ddde,ggplot2::aes(x=PKBr,y=pH),col="green",
                              size=1)
gg <- gg + ggplot2::geom_line(data=ddde,ggplot2::aes(x=PKBr,y=BRO3),col="red",
                              size=1)
gg <- gg + ggplot2::geom_line(data=ddde,ggplot2::aes(x=PKBr,y=HBRO3),col="blue",
                              size=1)
gg <- gg + ggplot2::geom_point(data=ddde,ggplot2::aes(x=PKBr,y=pH),col="green",
                               size=2)
gg <- gg + ggplot2::geom_point(data=ddde,ggplot2::aes(x=PKBr,y=BRO3),col="red",
                               size=2)
gg <- gg + ggplot2::geom_point(data=ddde,ggplot2::aes(x=PKBr,y=HBRO3),
                               col="blue",size=2)+
    ggplot2::scale_y_continuous(breaks=seq(-0.02,0.12,by=0.02))+
    ggplot2::scale_x_continuous(breaks=seq(-2.5,2.5,by=0.5))+
    ggplot2::xlab("pKBr")+
    ggplot2::ylab("pH (green) and concentrations M")

gg
#Charge balances with Glaser data using their concentrations
H <- brom$H
CHH <- Na + H - kw/H - brom$BrO3-FSPECS[,2]-2*FSPECS[,3]
summary(CHH)

#Charge balances with Glaser data with our methods
H <- 10^-UNCOR_pH
CHH1 <- Na + H - kw/H - FSPECS[,5]-FSPECS[,2]-2*FSPECS[,3]
summary(CHH1)

troelsring/ABCharge documentation built on May 21, 2019, 11:11 a.m.