First import, for archiving purposes.

git-svn-id: http://kriemhild.uft.uni-bremen.de/svn/chemCal@1 5fad18fb-23f0-0310-ab10-e59a3bee62b4

6 files changed, 206 insertions, 0 deletions

diff --git a/man/calplot.Rd b/man/calplot.Rd
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+++ b/man/calplot.Rd
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+\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
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+++ b/man/calpredict.Rd
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+\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
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+++ 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
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+++ b/man/multical.Rd
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+\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
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+++ b/man/pahCalibration.Rd
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+\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
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+++ b/man/pahMeasurements.Rd
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+\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}