From a94bd86465fe191102a2bf85a3631c83cd10db0a Mon Sep 17 00:00:00 2001 From: ranke Date: Tue, 15 Feb 2005 10:14:01 +0000 Subject: First import, for archiving purposes. git-svn-id: http://kriemhild.uft.uni-bremen.de/svn/chemCal@1 5fad18fb-23f0-0310-ab10-e59a3bee62b4 --- man/calplot.Rd | 52 ++++++++++++++++++++++++++++++++++++++++ man/calpredict.Rd | 64 ++++++++++++++++++++++++++++++++++++++++++++++++++ man/din32645.Rd | 15 ++++++++++++ man/multical.Rd | 37 +++++++++++++++++++++++++++++ man/pahCalibration.Rd | 19 +++++++++++++++ man/pahMeasurements.Rd | 19 +++++++++++++++ 6 files changed, 206 insertions(+) create mode 100644 man/calplot.Rd create mode 100644 man/calpredict.Rd create mode 100644 man/din32645.Rd create mode 100644 man/multical.Rd create mode 100644 man/pahCalibration.Rd create mode 100644 man/pahMeasurements.Rd (limited to 'man') diff --git a/man/calplot.Rd b/man/calplot.Rd new file mode 100644 index 0000000..7500912 --- /dev/null +++ b/man/calplot.Rd @@ -0,0 +1,52 @@ +\name{calplot} +\alias{calplot} +\title{Plot calibration graphs} +\description{ + Produce graphics of calibration data, the fitted model as well + as prediction and confidence intervals. +} +\usage{ + calplot(x,y,intercept=FALSE,measurand="substance x",xunit="mg/L",yunit="Area",level=0.95) +} +\arguments{ + \item{x}{ + A vector of x values. + } + \item{y}{ + A vector of y values. + } + \item{intercept}{ + A boolean describing if the calibration curve is to be forced + through zero. + } + \item{measurand}{ + The name of what is being measured as a character vector. + } + \item{xunit}{ + The unit of the given values on the x axis as a character vector. + } + \item{yunit}{ + The unit of the y axis as a character vector. Defaults to "Area". + } + \item{level}{ + The confidence level of the confidence and prediction bands. Defaults to + 0.95. + } +} +\value{ + A linear model object for y ~ x. You will also get a plot of the calibration + data, of your fitted model as well as lines showing the confidence limits and + the prediction limits. +} +\examples{ +data(pahCalibration) +attach(pahCalibration) +\dontrun{calplot(conc,phenanthrene,"Phenanthrene","mg/L")} +detach(pahCalibration) +} +\author{ + Johannes Ranke + \email{jranke@uni-bremen.de} + \url{http://www.uft.uni-bremen.de/chemie/ranke} +} +\keyword{regression} diff --git a/man/calpredict.Rd b/man/calpredict.Rd new file mode 100644 index 0000000..a91d018 --- /dev/null +++ b/man/calpredict.Rd @@ -0,0 +1,64 @@ +\name{calpredict} +\alias{calpredict} +\title{Estimate measurement results including confidence intervals} +\description{ + This function generates estimates for x values from y values, including + a confidence interval for the x values. The formulas in this function used + for prediction of concentrations from (replicate) measurements are taken from + the "Handbook of Chemometrics and Qualimetrics Part A" by D. L. Massart, + Vandeginste, B. G. M., Buydens, L. M. C., De Jong, S., Lewi, P. J. and + Smeyers-Verbeke, J, Elsevier, Amsterdam, 1997 and from the EURACHEM/CITAC + report on "Quantifying uncertainty in analytical measurement", 2000, + pp. 111f. +} +\usage{ + calpredict(yobs,xi,yi,xunit="",level=0.95,intercept=FALSE,syobs=FALSE) +} +\arguments{ + \item{yobs}{ + A numeric vector containing the observed data. + } + \item{xi}{ + A vector of x values of the calibration. + } + \item{yi}{ + A vector of y values of the calibration. + } + \item{xunit}{ + The unit of the given values on the x axis as a character string. + } + \item{level}{ + The desired confidence level for the confidence interval of the + estimates. Defaults to 0.95. + } + \item{intercept}{ + Logical value determining if an intercept is to be fitted or not. + Default is FALSE. + } + \item{syobs}{ + If TRUE, a standard deviation for the given y values is + calculated, and the resulting confidence interval will + include this variability (not validated yet). If FALSE (default), this + standard deviation is not included in the + confidence interval. If a numeric value is given, + it is used for the standard deviation of "real samples", + in addition to the standard deviation of the y values + in the calibration (also not validated yet). + } +} +\value{ + A list containing the estimate, its standard deviation and its + confidence interval. +} +\examples{ +data(pahCalibration) +attach(pahCalibration) +y <- c(51.2,51.4,51.1,51.8) +estimate <- calpredict(y,conc,acenaphthene,xunit="mg/L") +} +\author{ + Johannes Ranke + \email{jranke@uni-bremen.de} + \url{http://www.uft.uni-bremen.de/chemie/ranke} +} +\keyword{regression} diff --git a/man/din32645.Rd b/man/din32645.Rd new file mode 100644 index 0000000..901bdf0 --- /dev/null +++ b/man/din32645.Rd @@ -0,0 +1,15 @@ +\name{din32645} +\docType{data} +\alias{din32645} +\title{Calibration data from DIN 32645} +\description{ + Sample dataset to test the package. +} +\usage{data(pahCalibration)} +\format{ + A dataframe containing 10 rows of x and y values. +} +\source{ + \url{http://www.uft.uni-bremen.de/chemie} +} +\keyword{datasets} diff --git a/man/multical.Rd b/man/multical.Rd new file mode 100644 index 0000000..7d62277 --- /dev/null +++ b/man/multical.Rd @@ -0,0 +1,37 @@ +\name{multical} +\alias{multical} +\title{Calculation of results in a dataframe} +\description{ + This function provides the possibility to perform the calibration + of multiple components simultaneously, and to provide the results + including confidence intervals in a dataframe. +} +\usage{ + multical(cf,df,intercept=FALSE) +} +\arguments{ + \item{cf}{ + A data frame containig the data for the calibration standards. + } + \item{df}{ + A data frame with the measured sample data. + } + \item{intercept}{ + Logical value determining if an intercept is to be fitted or not. + Default is FALSE. + } +} +\value{ + A data frame containig the measurement results with a confidence interval. +} +\examples{ +data(pahCalibration) +data(pahMeasurements) +result <- multical(pahCalibration,pahMeasurements) +} +\author{ + Johannes Ranke + \email{jranke@uni-bremen.de} + \url{http://www.uft.uni-bremen.de/chemie/ranke} +} +\keyword{regression} diff --git a/man/pahCalibration.Rd b/man/pahCalibration.Rd new file mode 100644 index 0000000..540af4a --- /dev/null +++ b/man/pahCalibration.Rd @@ -0,0 +1,19 @@ +\name{pahCalibration} +\docType{data} +\alias{pahCalibration} +\title{Calibration data for HPLC measurement of 4 PAH} +\description{ + This dataset was produced during a course on trace analysis + of organic contaminants. The data are far from perfect, but + good enough to serve as an example. +} +\usage{data(pahCalibration)} +\format{ + A dataframe containing the areas for the four polycyclic aromatic + hydrocarbons (PAH) Acenaphthene, Phenanthrene, Anthracene and Pyrene. + Each measurement of a standard solution makes up one row. +} +\source{ + \url{http://www.uft.uni-bremen.de/chemie} +} +\keyword{datasets} diff --git a/man/pahMeasurements.Rd b/man/pahMeasurements.Rd new file mode 100644 index 0000000..77b646b --- /dev/null +++ b/man/pahMeasurements.Rd @@ -0,0 +1,19 @@ +\name{pahMeasurements} +\docType{data} +\alias{pahMeasurements} +\title{Measurement data for HPLC measurement of 4 PAH} +\description{ + This dataset was produced during a course on trace analysis + of organic contaminants. The data are far from perfect, but + good enough to serve as an example. +} +\usage{data(pahMeasurements)} +\format{ + A dataframe containing the areas for the four polycyclic aromatic + hydrocarbons (PAH) Acenaphthene, Phenanthrene, Anthracene and Pyrene + in the different samples. +} +\source{ + \url{http://www.uft.uni-bremen.de/chemie} +} +\keyword{datasets} -- cgit v1.2.1