Merge pull request #3 from TellAnAx/pull_requestHEADmain

add linearity tests for calibration data

11 files changed, 174 insertions, 0 deletions

diff --git a/man/din32645.Rd b/man/din32645.Rd
index a8e6a31..5b9603f 100644
--- a/man/din32645.Rd
+++ b/man/din32645.Rd
@@ -7,6 +7,9 @@
 \format{
 A dataframe containing 10 rows of x and y values.
 }
+\usage{
+din32645
+}
 \description{
 Sample dataset to test the package.
 }
diff --git a/man/din38402b1.Rd b/man/din38402b1.Rd
new file mode 100644
index 0000000..2c538b8
--- /dev/null
+++ b/man/din38402b1.Rd
@@ -0,0 +1,23 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/chemCal-package.R
+\docType{data}
+\name{din38402b1}
+\alias{din38402b1}
+\title{Nitrite calibration data}
+\format{
+A tibble containing 12 concentration levels with the respective
+instrument response values.
+}
+\usage{
+din38402b1
+}
+\description{
+Example dataset B.1 from DIN 38402 with concentrations in µg/L and the extinction
+as response measured using continuous flow analysis (CFA) according to
+ISO 13395.
+}
+\references{
+DIN 38402-51:2017-05, Beuth Verlag, Berlin.
+https://dx.doi.org/10.31030/2657448
+}
+\keyword{datasets}
diff --git a/man/din38402b3.Rd b/man/din38402b3.Rd
new file mode 100644
index 0000000..83abd0f
--- /dev/null
+++ b/man/din38402b3.Rd
@@ -0,0 +1,24 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/chemCal-package.R
+\docType{data}
+\name{din38402b3}
+\alias{din38402b3}
+\title{Copper calibration data}
+\format{
+A tibble containing 13 concentration levels and the respective
+instrument response values.
+}
+\usage{
+din38402b3
+}
+\description{
+Example dataset B.3 from DIN 38402. Cu was measured according to ISO 11885,
+using ICP-OES. The concentration are reported in mg/L and the response as
+counts/s, describing the count of photons that are detected by the
+photomultiplier detector of the device.
+}
+\references{
+DIN 38402-51:2017-05, Beuth Verlag, Berlin.
+https://dx.doi.org/10.31030/2657448
+}
+\keyword{datasets}
diff --git a/man/din38402b6.Rd b/man/din38402b6.Rd
new file mode 100644
index 0000000..289ee41
--- /dev/null
+++ b/man/din38402b6.Rd
@@ -0,0 +1,23 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/chemCal-package.R
+\docType{data}
+\name{din38402b6}
+\alias{din38402b6}
+\title{Carbamazepin calibration data}
+\format{
+A tibble containing 12 concentration levels and the respective
+instrument response values.
+}
+\usage{
+din38402b6
+}
+\description{
+Example dataset B.6 from DIN 38402 measured using LC-MS/MS. The
+concentrations are reported in in µg/L and the response in arbitrary
+units (AU).
+}
+\references{
+DIN 38402-51:2017-05, Beuth Verlag, Berlin.
+https://dx.doi.org/10.31030/2657448
+}
+\keyword{datasets}
diff --git a/man/din38402c3.Rd b/man/din38402c3.Rd
new file mode 100644
index 0000000..e9ac83e
--- /dev/null
+++ b/man/din38402c3.Rd
@@ -0,0 +1,22 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/chemCal-package.R
+\docType{data}
+\name{din38402c3}
+\alias{din38402c3}
+\title{Iron calibration data}
+\format{
+A tibble containing 10 concentration levels and the respective
+response values.
+}
+\usage{
+din38402c3
+}
+\description{
+Example dataset C.3 from DIN 38402 determined by ion chromatography.
+Concentrations are reported in mg/L and the extinction as response.
+}
+\references{
+DIN 38402-51:2017-05, Beuth Verlag, Berlin.
+https://dx.doi.org/10.31030/2657448
+}
+\keyword{datasets}
diff --git a/man/linearity.Rd b/man/linearity.Rd
new file mode 100644
index 0000000..52c2423
--- /dev/null
+++ b/man/linearity.Rd
@@ -0,0 +1,64 @@
+% Generated by roxygen2: do not edit by hand
+% Please edit documentation in R/linearity.R
+\name{linearity}
+\alias{linearity}
+\title{Assess the linearity of a calibration curve}
+\usage{
+linearity(x, y, method = c("slope", "curvature"), tolerance = 0.1)
+}
+\arguments{
+\item{x}{numeric vector of independent values (usually concentrations).}
+
+\item{y}{numeric vector of dependent values (usually the signal of the
+analytical device).}
+
+\item{method}{character string. Supported methods are "slope" and
+"curvature".}
+
+\item{tolerance}{numeric value between 0 and 1, describing the acceptable
+deviation from the median of the slopes or the signal-to-concentration
+ratio. The default tolerance is 10\%.}
+}
+\value{
+returns a diagnostic plot
+}
+\description{
+A function to create diagnostic plots for the assessment of the linearity of
+calibration data based on their point-to-point slope or the curvature.
+The underlying methods follow ISO 84 66-1:2021 and DIN 32 402-51:2017
+(German Industrial Norm).
+}
+\details{
+The point-to-point slope method is based on the assumption that the slope
+between two points should not vary greatly within the linear range.
+
+The curvature method is similar to the point-to-point slope method. Here,
+the ratio between the instrument signal and the concentration of the
+calibration standard is assumed not to vary greatly within the linear range.
+
+The use of the Mandel test is discouraged due to its limitations in the
+identification of non-linear behaviour of calibration curves (Andrade and
+Gomes-Carracedo, 2013).
+}
+\examples{
+# Continuous Flow Analysis (CFA) data
+data(din38402b1)
+
+# Point-to-point slope plot
+linearity(din38402b1$conc, din38402b1$ext, method = "slope")
+
+# Curvature plot
+linearity(din38402b1$conc, din38402b1$ext, method = "curvature")
+
+}
+\references{
+ISO 8466-1:2021. Water quality — Calibration and evaluation of
+analytical methods — Part 1: Linear calibration function
+
+J. M. Andrade and M. P. Gomez-Carracedo (2013) Notes on the use of
+Mandel's test to check for nonlinearity in laboratory calibrations.
+Analytical Methods 5(5), 1145 - 1149.
+}
+\author{
+Anıl Axel Tellbüscher
+}
diff --git a/man/massart97ex1.Rd b/man/massart97ex1.Rd
index d154a9c..c49f416 100644
--- a/man/massart97ex1.Rd
+++ b/man/massart97ex1.Rd
@@ -12,6 +12,9 @@ Massart, L.M, Vandenginste, B.G.M., Buydens, L.M.C., De Jong, S.,
 Lewi, P.J., Smeyers-Verbeke, J. (1997) Handbook of Chemometrics and
 Qualimetrics: Part A, Chapter 8.
 }
+\usage{
+massart97ex1
+}
 \description{
 Sample dataset from p. 175 to test the package.
 }
diff --git a/man/massart97ex3.Rd b/man/massart97ex3.Rd
index 284a435..82d3191 100644
--- a/man/massart97ex3.Rd
+++ b/man/massart97ex3.Rd
@@ -13,6 +13,9 @@ Massart, L.M, Vandenginste, B.G.M., Buydens, L.M.C., De Jong, S.,
 Lewi, P.J., Smeyers-Verbeke, J. (1997) Handbook of Chemometrics and
 Qualimetrics: Part A, Chapter 8.
 }
+\usage{
+massart97ex3
+}
 \description{
 Sample dataset from p. 188 to test the package.
 }
diff --git a/man/rl95_cadmium.Rd b/man/rl95_cadmium.Rd
index 8e0b02c..db6a841 100644
--- a/man/rl95_cadmium.Rd
+++ b/man/rl95_cadmium.Rd
@@ -13,6 +13,9 @@ six calibration standards.
 Rocke, David M. und Lorenzato, Stefan (1995) A two-component model
 for measurement error in analytical chemistry. Technometrics 37(2), 176-184.
 }
+\usage{
+rl95_cadmium
+}
 \description{
 Dataset reproduced from Table 1 in Rocke and Lorenzato (1995).
 }
diff --git a/man/rl95_toluene.Rd b/man/rl95_toluene.Rd
index 1f8836a..2e0f3a5 100644
--- a/man/rl95_toluene.Rd
+++ b/man/rl95_toluene.Rd
@@ -12,6 +12,9 @@ six calibration standards.
 Rocke, David M. und Lorenzato, Stefan (1995) A two-component model
 for measurement error in analytical chemistry. Technometrics 37(2), 176-184.
 }
+\usage{
+rl95_toluene
+}
 \description{
 Dataset reproduced from Table 4 in Rocke and Lorenzato (1995). The toluene
 amount in the calibration samples is given in picograms per 100 µL.
diff --git a/man/utstats14.Rd b/man/utstats14.Rd
index 1b739d4..bb952ff 100644
--- a/man/utstats14.Rd
+++ b/man/utstats14.Rd
@@ -14,6 +14,9 @@ Tutorial website maintained by the Departments of Chemistry, University of
 Toronto.
 \url{https://sites.chem.utoronto.ca/chemistry/coursenotes/analsci/stats/index.html}
 }
+\usage{
+utstats14
+}
 \description{
 Dataset read into R from
 \url{https://sites.chem.utoronto.ca/chemistry/coursenotes/analsci/stats/files/example14.xls}.