Search function for ATPS Systems data

Description

This function allow the user to search the LLSR database to find any ATPS that matches the used criteria.

This function allow the user to search the package database to find any ATPS that matches the available criteria.

Usage

AQSearch(db = LLSR::llsr_data, ...)

## Default S3 method:
AQSearch(
  db = LLSR::llsr_data,
  db.CompA = NULL,
  db.CompB = NULL,
  db.CompC = NULL,
  db.Temp = NULL,
  db.ph = NULL,
  db.uid = NULL,
  stacked = FALSE,
  ...
)

Arguments

Details

The function return the systems that matches the criteria submitted by the user.

Value

Returns a data.frame containing system's parameters which match searched conditions

Examples

## Not run: 
AQSearch(db.CompA="Ammonium")

## End(Not run)

Search function for ATPS Systems data

Description

This function allow the user to search the package database to find any ATPS that matches the available criteria.

Usage

## S3 method for class 'Binodal'
AQSearch(
  db = LLSR::llsr_data,
  db.CompA = NULL,
  db.CompB = NULL,
  db.CompC = NULL,
  db.Temp = NULL,
  db.ph = NULL,
  db.uid = NULL,
  stacked = FALSE,
  ...
)

Arguments

Details

The function return the systems that matches the criteria submitted by the user.

Value

Returns a data.frame containing system's parameters which match searched conditions

Examples

## Not run: 
AQSearch.Binodal(db.CompA="Ammonium")

## End(Not run)

Search function for ATPS Systems data

Description

This function allow the user to search the package database to find any ATPS that matches the available criteria.

Usage

## S3 method for class 'Parameter'
AQSearch(
  db = LLSR::llsr_data,
  db.CompA = NULL,
  db.CompB = NULL,
  db.CompC = NULL,
  db.Temp = NULL,
  db.ph = NULL,
  db.uid = NULL,
  stacked = FALSE,
  ...
)

Arguments

Details

The function return the systems that matches the criteria submitted by the user.

Value

Returns a data.frame containing system's parameters which match searched conditions

Examples

## Not run: 
AQSearch.Parameter(db.CompA="Ammonium")

## End(Not run)

Search function for ATPS Systems data

Description

This function allow the user to search the package database to find any ATPS that matches the available criteria.

Usage

## S3 method for class 'Slope'
AQSearch(
  db = LLSR::llsr_data,
  db.CompA = NULL,
  db.CompB = NULL,
  db.CompC = NULL,
  db.Temp = NULL,
  db.ph = NULL,
  db.uid = NULL,
  stacked = FALSE,
  ...
)

Arguments

Details

The function return the systems that matches the criteria submitted by the user.

Value

Returns a data.frame containing system's parameters which match searched conditions

Examples

## Not run: 
AQSearch.Slope(db.CompA="Ammonium")

## End(Not run)

Search function for ATPS Systems data

Description

This function allow the user to search the package database to find any ATPS that matches the available criteria.

Usage

## S3 method for class 'Tieline'
AQSearch(
  db = LLSR::llsr_data,
  db.CompA = NULL,
  db.CompB = NULL,
  db.CompC = NULL,
  db.Temp = NULL,
  db.ph = NULL,
  db.uid = NULL,
  stacked = FALSE,
  ...
)

Arguments

Details

The function return the systems that matches the criteria submitted by the user.

Value

Returns a data.frame containing system's parameters which match searched conditions

Examples

## Not run: 
AQSearch.Tieline(db.CompA="Ammonium")

## End(Not run)

Merchuk's nonlinear Equation

Description

.

Perform a nonlinear regression fit using any of the several mathematical descriptors implemented in order to calculate the equation's parameters.

Usage

AQSys(dataSET, ...)

## Default S3 method:
AQSys(dataSET, modelName = "merchuk", Order = "xy", ...)

Arguments

Details

The function returns functions parameters after fitting experimental data to the equations listed in AQSysList().

Value

A list containing three data.frame variables with all data parsed from the worksheet and parameters calculated through the available mathematical descriptions.

References

MURUGESAN, T.; PERUMALSAMY, M. Liquid-Liquid Equilibria of Poly(ethylene glycol) 2000 + Sodium Citrate + Water at (25, 30, 35, 40, and 45) C. Journal of Chemical & Engineering Data, v. 50, n. 4, p. 1392-1395, 2005/07/01 2005. ISSN 0021-9568. (doi: 10.1021/je050081k)

MERCHUK, J. C.; ANDREWS, B. A.; ASENJO, J. A. Aqueous two-phase systems for protein separation: Studies on phase inversion. Journal of Chromatography B: Biomedical Sciences and Applications, v. 711, n. 1-2, p. 285-293, 1998. ISSN 0378-4347. (doi: 10.1016/s0378-4347(97)00594-x)

TANG, X. et al. The study of phase behavior of aqueous two-phase system containing [Cnmim] BF 4 (n=2, 3, 4)+(NH4)2SO4 + H2O at different temperatures. Fluid Phase Equilibria, v. 383, p. 100-107, 2014. ISSN 0378-3812. (doi: 10.1016/j.fluid.2014.09.029)

GONZALEZ-TELLO, P. et al. Liquid-Liquid Equilibrium in the System Poly(ethylene glycol) + MgSO4 + H2O at 298 K. Journal of Chemical & Engineering Data, v. 41, n. 6, p. 1333-1336, 1996/01/01 1996. ISSN 0021-9568. (doi: 10.1021/je960075b)

CHEN, Y. et al. Liquid-liquid equilibria of aqueous biphasic systems composed of 1-butyl-3-methyl imidazolium tetrafluoroborate+ sucrose/maltose+ water. Journal of Chemical & Engineering Data, v. 55, n. 9, p. 3612-3616, 2010. ISSN 0021-9568. (doi: 10.1021/je100212p)

See Also

• AQSys.default

• AQSys.plot

• AQSys.LevArmRule

• AQSysOthmer

• AQSysBancroft

Examples

# Populating variable dataSET with binodal data
dataSET <- peg4kslt[ , 1:2]
# Fitting dataSET using Merchuk's function
AQSys(dataSET)

ATPS Critical Point Calculation

Description

This function implements methods available in current literature to calculate an ATPS critical point based on its experimental data.

Usage

## S3 method for class 'CritPoint'
AQSys(
  dataSET,
  tldata,
  method,
  modelName = "merchuk",
  slope = NULL,
  NP = 100,
  xmax = 30,
  xlbl = "",
  ylbl = "",
  Order = "xy",
  ext = FALSE,
  ...
)

Arguments

Details

The Critical Point is one in which both the composition and volume of the phases become equal, and the tie-line length (TLL) tends to zero. Thus, the methods here implemented the methods decribed by KAUL, A (2000) calculated a theoretical critical point.

Value

(XC,YC) - The function returns Tieline's Critical Point Composition

References

KAUL, A. The Phase Diagram. In: HATTI-KAUL, R. (Ed.). Aqueous Two-Phase Systems: Methods and Protocols: Humana Press, v.11, 2000. cap. 2, p.11-21. (Methods in Biotechnology). ISBN 978-0-89603-541-6. (doi: 10.1385/1-59259-028-4:11)

Examples

## Not run: 
AQSys.CritPoint(dataSET, tldata)

## End(Not run)

Lever-Arm Rule - tie-line's Composition Calculation

Description

Merchuk et al. described a very straightforward method to calculate the concentration of each component in the tieline giving only its global composition and phase's properties (such as volume and density). Here this method is implemented and generalized for multiple mathematical descriptors.

Usage

## S3 method for class 'LevArmRule'
AQSys(
  dataSET,
  modelName = "merchuk",
  Xm,
  Ym,
  Vt = NULL,
  Vb = NULL,
  dyt = NULL,
  dyb = NULL,
  WT = NULL,
  WB = NULL,
  byW = TRUE,
  Order = "xy",
  ...
)

Arguments

Details

Using any implemented binodal data mathematical descriptor, the global composition of a chosen tieline and its phases properties.

Value

The function returns the Critical Point (X,Y), Tieline Length (TLL), Tieline's Equivolume point (xVRe2o,yVRe2o), and Tieline's Slope.

References

MERCHUK, J. C.; ANDREWS, B. A.; ASENJO, J. A. Aqueous two-phase systems for protein separation: Studies on phase inversion. Journal of Chromatography B: Biomedical Sciences and Applications, v. 711, n. 1-2, p. 285-293, 1998. ISSN 0378-4347. (ScienceDIrect)

Examples

## Not run: 
AQSys.LevArmRule(dataSET, Xm, Ym, Vt, Vb, dyt, dyb, WT, WB, byW = FALSE)

## End(Not run)

Dataset and Fitted Function plot

Description

The function returns a plot after fitting a dataset to the mathematical descriptor chosen by the user.

Usage

## S3 method for class 'data'
AQSys(dataSET, modelName = "merchuk", Order = "xy", xmax = "", ymax = "", ...)

Arguments

Details

This version uses the plot function and return a regular orthogonal plot.

Value

return a data.frame with data fitted using the chosen mathematical descriptor.

Examples

# Populating variable dataSET with binodal data
dataSET <- peg4kslt[ , 1:2]
# Fitting dataSET using Merchuk's function
data <- AQSys.data(dataSET, Order = "xy")

Dataset and Fitted Function plot

Description

The function returns a plot after fitting a dataset to the mathematical descriptor chosen by the user.

Usage

## S3 method for class 'plot'
AQSys(
  dataSET,
  xlbl = "",
  ylbl = "",
  main = NULL,
  col = "blue",
  type = "p",
  cex = 1,
  cexlab = 1,
  cexaxis = 1,
  cexmain = 1,
  cexsub = 1,
  modelName = "merchuk",
  NP = 100,
  xmax = "",
  ymax = "",
  Order = "xy",
  save = FALSE,
  HR = FALSE,
  filename = NULL,
  wdir = NULL,
  silent = FALSE,
  ...
)

Arguments

Details

This version uses the plot function and return a regular orthogonal plot.

Value

A plot containing the experimental data, the correspondent curve for the binodal in study and the curve's raw XY data.

Examples

#Populating variable dataSET with binodal data
dataSET <- peg4kslt[, 1:2]
# Plot dataSET using Merchuk's function
#
AQSys.plot(dataSET)
#

Bancroft's Potential Equation - tie-line's correlation

Description

Bancroft's equation to correlate tie-line's data.

Usage

AQSysBancroft(dataSET, ...)

Arguments

Value

Parameters k1, r and Statistical data

References

TUBIO, G. et al. Liquid-liquid equilibrium of the Ucon 50-HB5100/sodium citrate aqueous two-phase systems. Separation and Purification Technology, v. 65, n. 1, p. 3-8, 2009. ISSN 1383-5866. (ScienceDirect)

Examples

# dataSET is a data.frame which contains series of Tieline's mass fraction
# (upper-rich component, bottom-rich component and water)
# Each column in the data.frame represents a series of one component mass
# fraction
# For example, an empty data.frame for four tielines can be obtaining using:
dataSET <- matrix(NA, nrow = 4, ncol = 6)
# Variables order must follows the sequence presented below:
# "mfXt","mfYt","mfXb","mfYb","mfWt","mfWb"
# In which: mf stands for mass fraction; X and Y for the component
# rich in bottom and upper phase, respectively; t or b for top and
# bottom phases and W for water.
# Then you just need to load the data.frame in the function:
## Not run: 
AQSysBancroft(dataSET, Order = "xy")

## End(Not run)

This functions plot a curve based in the chosen model and its parameters.

Description

The function returns a plot after using the parameters and model given by the user.

Usage

AQSysCurve(
  modelName,
  modelPars,
  seriesNames = NULL,
  xlbl = "",
  ylbl = "",
  col = "black",
  type = "p",
  cex = 1,
  cexlab = 1,
  cexaxis = 1,
  cexmain = 1,
  cexsub = 1,
  xmax = 35,
  HR = FALSE,
  NP = 100,
  filename = NULL,
  wdir = NULL,
  save = FALSE,
  silent = FALSE,
  ...
)

Arguments

Details

The function owns predefined set of equations that can be seen below and must be used, with adequated parameters, to return a plot which represent the chosen model.

Value

A plot using the input model within the chosen interval and the curve's raw XY data. If no interval is selected, xmax = 0.4.

Examples

## Not run: 
AQSysCurve("murugesan", data.frame(90.389, -34.897, 2.924), col = "red")

## End(Not run)

AQSysDB

Description

Import DB data from an Excel Worksheet and process it through mathematical descriptors to output a highly structured variable comparable to a Database and which hold a list of references, chemicals and parameters for any implemented mathematical descriptors.

Usage

AQSysDB(path)

Arguments

Examples

## Not run: 
AQSysDB("C:/data.xlsx")

## End(Not run)

AQSysDOE

Description

The function uses a ATPS characterization data to build a Design Of Experiments (DOE) matrix based on Tie-Line Length (TLL) and Volume Ratio. see AQSysEval for more details.

Usage

AQSysDOE(
  dataSET,
  db = LLSR::llsr_data,
  slope = NULL,
  xmax = 100,
  modelName = "merchuk",
  nTL = 3,
  nPoints = 3,
  tol = 1e-05
)

Arguments

Examples

# dataSET is a data.frame which contains series of Tieline's mass fraction
# and information
# from both components and #' # extraction conditions (T, pH). The function
# perform a system
# characterizaion based on data stored in LLSR's database
# (or provided by the user) 
# and then calculate a DOE based on the input.
## Not run: 
dataSET <- AQSearch.Binodal(db.uid='56b53a50f500c502fa4a65d197fc6d84')
ans <- AQSysDOE(dataSET2, nTL = 5, nPoints = 5)
View(ans$DOE)

## End(Not run)

AQSysEval

Description

The function perform a full ATPS characterization (parameters, tie-line boundaries and critical point), generating a brief report.

Usage

AQSysEval(
  dataSET,
  db = LLSR::llsr_data,
  xmax = NULL,
  ymax = NULL,
  NP = 100,
  slope = NULL,
  modelName = "merchuk",
  convrgnceLines = FALSE,
  nTL = 3,
  nPoints = 3,
  tol = 1e-04,
  xlbl = "",
  ylbl = "",
  seriesNames = NULL,
  save = FALSE,
  HR = FALSE,
  autoname = FALSE,
  wdir = NULL,
  silent = TRUE
)

Arguments

References

KAUL, A. The Phase Diagram. In: HATTI-KAUL, R. (Ed.). Aqueous Two-Phase Systems: Methods and Protocols: Humana Press, v.11, 2000. cap. 2, p.11-21. (Methods in Biotechnology). ISBN 978-0-89603-541-6. (SpringerLink)

Examples

## Not run: 
dataSET <- AQSearch.Binodal(db.uid='56b53a50f500c502fa4a65d197fc6d84')
xLabel <- "Ammonium Sulphate" 
yLabel <- "Poly(ethylene glycol) 2000" 
EvalData <- AQSysEval(dataSET2 , xlbl = xLabel, ylbl = yLabel)

## End(Not run)

Aqueous Systems Descriptors already implemented

Description

The function returns a list of all mathematical descriptors available at the time.

Usage

AQSysList(npars = FALSE)

Arguments

Othmer's Equation - Tieline's correlation

Description

Othmer's equation to correlate tieline's data applying the lever's rule.

Usage

AQSysOthmer(dataSET, ...)

Arguments

Value

Parameters A, B and Statistical data

References

OTHMER, D.; TOBIAS, P. Liquid-Liquid Extraction Data - The Line Correlation. Industrial & Engineering Chemistry, v. 34, n. 6, p. 693-696, 1942/06/01 1942. ISSN 0019-7866. (ACS Publications)

Examples

# dataSET is a data.frame which contains series of Tieline's mass fraction
# (upper-rich component, bottom-rich component and water)
# Each column in the data.frame represents a series of one component mass 
# fraction
# For example, an empty data.frame for four tielines can be obtaining using:
dataSET<-matrix(NA,nrow=4,ncol=6)
# Variables order must follows the sequence presented below:
# "mfXt","mfYt","mfXb","mfYb","mfWt","mfWb"
# In which: mf stands for mass fraction; X and Y for the component
# rich in bottom and upper phase, respectively; t or b for top and
# bottom phases.
# Then you just need to load the data.frame in the function:
## Not run: 
AQSysOthmer(dataSET, Order = "xy")

## End(Not run)

AQSysPlot

Description

This functions plot binodal data as a curve in a pre-defined high quality theme ready for publication.

Usage

AQSysPlot(
  dataSET,
  Order = "xy",
  xlbl = "",
  ylbl = "",
  seriesNames = NULL,
  save = FALSE,
  filename = NULL,
  HR = FALSE,
  wdir = NULL,
  silent = FALSE
)

Arguments

Details

The function have a predefined set of ggplot2 features adjusted to return a high quality picture. More suitable for plotting fitted data, once binodal data usually determined through cloudy-phase point will look irregular.

Value

The plot is returned as a ggplot2 object that can be manipulated accordingly.

Examples

# Populating variable dataSET with binodal data
dataSET <- peg4kslt[ , 1:2]
# Fitting dataSET using Merchuk's function
data <- AQSys.data(dataSET, Order = "xy")
AQSysPlot(data)

LLSR Data Exporter

Description

The function saves a copy of a specified variable to a file in the folder pointed by the user.

Usage

export_data(localData = NULL)

Arguments

LLSR Template Exporter

Description

The function makes a copy of LLSR's template file and copy it to the folder pointed by the user.

Usage

export_template()

LLSR's database

Description

A database is a highly structured collection of data generally stored and accessed from a computer system and stores raw data and parameters for all analised ATPS phase diagrams.

Format

multi-level data.frame()

db.ref

Table from LLSR's database in which the references for all used manuscripts are stored.

db.sys

Table from LLSR's database in which parameters for all implemented mathematical descriptors are stored. Statistic data is also available.

db.cas

Table from LLSR's database in which information regarded all chemicals (such as name and CAS number) used in the collected data.

db.data

Table from LLSR's database in which raw experimental data is tabulated. The data was used to calculate all properties made available in this package.

db.tielines

Table from LLSR's database in which raw experimental data, used to calculate tielines compositions and slopes, are stored.

...

Source

https://github.com/diegofcoelho/LLSR/

Examples

#
XYdt <- llsr_data[["db.data"]][, 1:2]
Xdt <- llsr_data[["db.data"]][, 1]
Ydt <- llsr_data[["db.data"]][, 2]

Dataset of experimental binodal data of an ATPS

Description

A dataset containing the experimental binodal data for a PEG/SALT Aqueous Two-Phases System (ATPS)

Format

multi-level data.frame()

XC

Ammonium Sulphate mass fraction

YC

Poly(ethylene glycol) mass fraction

...

Examples

#
XYdt <- peg4kslt[,1:2]
#
Xdt<-peg4kslt[,1]
#
Ydt<-peg4kslt[,1]