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authorRanke Johannes <johannes.ranke@agroscope.admin.ch>2024-07-22 18:38:23 +0200
committerRanke Johannes <johannes.ranke@agroscope.admin.ch>2024-07-22 18:38:23 +0200
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----
-output: github_document
----
<!-- README.md is generated from README.rmd. Please edit that file -->
-
-
# chemCal - Calibration functions for analytical chemistry
<!-- badges: start -->
+
[![](https://www.r-pkg.org/badges/version/chemCal)](https://cran.r-project.org/package=chemCal)
-[![Build Status](https://travis-ci.com/jranke/chemCal.svg?branch=master)](https://app.travis-ci.com/github/jranke/chemCal)
+[![Build
+Status](https://app.travis-ci.com/jranke/chemCal.svg?token=Sq9VuYWyRz2FbBLxu6DK&branch=main)](https://app.travis-ci.com/jranke/chemCal)
[![codecov](https://codecov.io/github/jranke/chemCal/branch/master/graphs/badge.svg)](https://codecov.io/github/jranke/chemCal)
<!-- badges: end -->
## Overview
-chemCal is an R package providing some basic functions for conveniently working
-with linear calibration curves with one explanatory variable.
+chemCal is an R package providing some basic functions for conveniently
+working with linear calibration curves with one explanatory variable.
## Installation
-From within [R][r-project], get the official chemCal release using
+From within [R](https://www.r-project.org/), get the official chemCal
+release using
-
-```r
+``` r
install.packages("chemCal")
```
## Usage
-chemCal works with univariate linear models of class `lm`. Working with one of
-the datasets coming with chemCal, we can produce a calibration plot using the
-`calplot` function:
+chemCal works with univariate linear models of class `lm`. Working with
+one of the datasets coming with chemCal, we can produce a calibration
+plot using the `calplot` function:
### Plotting a calibration
-
-```r
+``` r
library(chemCal)
m0 <- lm(y ~ x, data = massart97ex3)
calplot(m0)
@@ -47,11 +43,10 @@ calplot(m0)
### LOD and LOQ
-If you use unweighted regression, as in the above example, we can calculate a
-Limit Of Detection (LOD) from the calibration data.
-
+If you use unweighted regression, as in the above example, we can
+calculate a Limit Of Detection (LOD) from the calibration data.
-```r
+``` r
lod(m0)
#> $x
#> [1] 5.407085
@@ -59,18 +54,18 @@ lod(m0)
#> $y
#> [1] 13.63911
```
-This is the minimum detectable value (German: Erfassungsgrenze), i.e. the
-value where the probability that the signal is not detected although the
-analyte is present is below a specified error tolerance beta (default is 0.05
-following the IUPAC recommendation).
-You can also calculate the decision limit (German: Nachweisgrenze), i.e.
-the value that is significantly different from the blank signal
-with an error tolerance alpha (default is 0.05, again following
-IUPAC recommendations) by setting beta to 0.5.
+This is the minimum detectable value (German: Erfassungsgrenze),
+i.e. the value where the probability that the signal is not detected
+although the analyte is present is below a specified error tolerance
+beta (default is 0.05 following the IUPAC recommendation).
+You can also calculate the decision limit (German: Nachweisgrenze), i.e.
+the value that is significantly different from the blank signal with an
+error tolerance alpha (default is 0.05, again following IUPAC
+recommendations) by setting beta to 0.5.
-```r
+``` r
lod(m0, beta = 0.5)
#> $x
#> [1] 2.720388
@@ -80,11 +75,11 @@ lod(m0, beta = 0.5)
```
Furthermore, you can calculate the Limit Of Quantification (LOQ), being
-defined as the value where the relative error of the quantification given the
-calibration model reaches a prespecified value (default is 1/3).
-
+defined as the value where the relative error of the quantification
+given the calibration model reaches a prespecified value (default is
+1/3).
-```r
+``` r
loq(m0)
#> $x
#> [1] 9.627349
@@ -95,12 +90,11 @@ loq(m0)
### Confidence intervals for measured values
-Finally, you can get a confidence interval for the values
-measured using the calibration curve, i.e. for the inverse
-predictions using the function `inverse.predict`.
+Finally, you can get a confidence interval for the values measured using
+the calibration curve, i.e. for the inverse predictions using the
+function `inverse.predict`.
-
-```r
+``` r
inverse.predict(m0, 90)
#> $Prediction
#> [1] 43.93983
@@ -115,11 +109,10 @@ inverse.predict(m0, 90)
#> [1] 40.70952 47.17014
```
-If you have replicate measurements of the same sample,
-you can also give a vector of numbers.
-
+If you have replicate measurements of the same sample, you can also give
+a vector of numbers.
-```r
+``` r
inverse.predict(m0, c(91, 89, 87, 93, 90))
#> $Prediction
#> [1] 43.93983
@@ -136,8 +129,5 @@ inverse.predict(m0, c(91, 89, 87, 93, 90))
## Reference
-You can use the R help system to view documentation, or you can
-have a look at the [online documentation][pd-site].
-
-[r-project]: https://www.r-project.org/
-[pd-site]: https://pkgdown.jrwb.de/chemCal/
+You can use the R help system to view documentation, or you can have a
+look at the [online documentation](https://pkgdown.jrwb.de/chemCal/).

Contact - Imprint