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-rw-r--r--man/calplot.Rd52
-rw-r--r--man/calpredict.Rd64
-rw-r--r--man/din32645.Rd15
-rw-r--r--man/multical.Rd37
-rw-r--r--man/pahCalibration.Rd19
-rw-r--r--man/pahMeasurements.Rd19
6 files changed, 206 insertions, 0 deletions
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}

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