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diff --git a/docs/reference/din32645.html b/docs/reference/din32645.html new file mode 100644 index 0000000..1b64592 --- /dev/null +++ b/docs/reference/din32645.html @@ -0,0 +1,175 @@ +<!-- Generated by pkgdown: do not edit by hand --> +<!DOCTYPE html> +<html> + <head> + <meta charset="utf-8"> +<meta http-equiv="X-UA-Compatible" content="IE=edge"> +<meta name="viewport" content="width=device-width, initial-scale=1.0"> + +<title>Calibration data from DIN 32645 — din32645 • chemCal</title> + +<!-- jquery --> +<script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script> +<!-- Bootstrap --> + +<link href="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/css/bootstrap.min.css" rel="stylesheet" integrity="sha384-BVYiiSIFeK1dGmJRAkycuHAHRg32OmUcww7on3RYdg4Va+PmSTsz/K68vbdEjh4u" crossorigin="anonymous"> +<script src="https://maxcdn.bootstrapcdn.com/bootstrap/3.3.7/js/bootstrap.min.js" integrity="sha384-Tc5IQib027qvyjSMfHjOMaLkfuWVxZxUPnCJA7l2mCWNIpG9mGCD8wGNIcPD7Txa" crossorigin="anonymous"></script> + +<!-- Font Awesome icons --> +<link href="https://maxcdn.bootstrapcdn.com/font-awesome/4.6.3/css/font-awesome.min.css" rel="stylesheet" integrity="sha384-T8Gy5hrqNKT+hzMclPo118YTQO6cYprQmhrYwIiQ/3axmI1hQomh7Ud2hPOy8SP1" crossorigin="anonymous"> + + +<!-- pkgdown --> +<link href="../pkgdown.css" rel="stylesheet"> +<script src="../jquery.sticky-kit.min.js"></script> +<script src="../pkgdown.js"></script> + +<!-- mathjax --> +<script src='https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script> + +<!--[if lt IE 9]> +<script src="https://oss.maxcdn.com/html5shiv/3.7.3/html5shiv.min.js"></script> +<script src="https://oss.maxcdn.com/respond/1.4.2/respond.min.js"></script> +<![endif]--> + </head> + + <body> + <div class="container template-reference-topic"> + <header> + <div class="navbar navbar-default navbar-fixed-top" role="navigation"> + <div class="container"> + <div class="navbar-header"> + <button type="button" class="navbar-toggle collapsed" data-toggle="collapse" data-target="#navbar"> + <span class="icon-bar"></span> + <span class="icon-bar"></span> + <span class="icon-bar"></span> + </button> + <a class="navbar-brand" href="../index.html">chemCal</a> + </div> + <div id="navbar" class="navbar-collapse collapse"> + <ul class="nav navbar-nav"> + <li> + <a href="../reference/index.html">Reference</a> +</li> +<li> + <a href="../articles/index.html">Articles</a> +</li> + </ul> + + <ul class="nav navbar-nav navbar-right"> + + </ul> + </div><!--/.nav-collapse --> + </div><!--/.container --> +</div><!--/.navbar --> + + + </header> + + <div class="row"> + <div class="col-md-9 contents"> + <div class="page-header"> + <h1>Calibration data from DIN 32645</h1> + </div> + + + <p>Sample dataset to test the package.</p> + + + <pre><span class='fu'>data</span>(<span class='no'>din32645</span>)</pre> + + <h2 class="hasAnchor" id="format"><a class="anchor" href="#format"></a>Format</h2> + + <p>A dataframe containing 10 rows of x and y values.</p> + + <h2 class="hasAnchor" id="references"><a class="anchor" href="#references"></a>References</h2> + + <p>DIN 32645 (equivalent to ISO 11843), Beuth Verlag, Berlin, 1994</p> + <p>Dintest. Plugin for MS Excel for evaluations of calibration data. Written + by Georg Schmitt, University of Heidelberg. Formerly available from + the Website of the University of Heidelberg.</p> + <p>Currie, L. A. (1997) Nomenclature in evaluation of analytical methods including + detection and quantification capabilities (IUPAC Recommendations 1995). + Analytica Chimica Acta 391, 105 - 126.</p> + + + <h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2> + <pre class="examples"><div class='input'><span class='fu'>data</span>(<span class='no'>din32645</span>) +<span class='no'>m</span> <span class='kw'><-</span> <span class='fu'>lm</span>(<span class='no'>y</span> ~ <span class='no'>x</span>, <span class='kw'>data</span> <span class='kw'>=</span> <span class='no'>din32645</span>) +<span class='fu'><a href='calplot.html'>calplot</a></span>(<span class='no'>m</span>)</div><img src='din32645-2.png' alt='' width='540' height='400' /><div class='input'> +<span class='co'>## Prediction of x with confidence interval</span> +(<span class='no'>prediction</span> <span class='kw'><-</span> <span class='fu'><a href='inverse.predict.html'>inverse.predict</a></span>(<span class='no'>m</span>, <span class='fl'>3500</span>, <span class='kw'>alpha</span> <span class='kw'>=</span> <span class='fl'>0.01</span>))</div><div class='output co'>#> $Prediction +#> [1] 0.1054792 +#> +#> $`Standard Error` +#> [1] 0.02215619 +#> +#> $Confidence +#> [1] 0.07434261 +#> +#> $`Confidence Limits` +#> [1] 0.03113656 0.17982178 +#> </div><div class='input'> +<span class='co'># This should give 0.07434 according to test data from Dintest, which </span> +<span class='co'># was collected from Procontrol 3.1 (isomehr GmbH) in this case</span> +<span class='fu'>round</span>(<span class='no'>prediction</span>$<span class='no'>Confidence</span>,<span class='fl'>5</span>)</div><div class='output co'>#> [1] 0.07434</div><div class='input'> +<span class='co'>## Critical value:</span> +(<span class='no'>crit</span> <span class='kw'><-</span> <span class='fu'><a href='lod.html'>lod</a></span>(<span class='no'>m</span>, <span class='kw'>alpha</span> <span class='kw'>=</span> <span class='fl'>0.01</span>, <span class='kw'>beta</span> <span class='kw'>=</span> <span class='fl'>0.5</span>))</div><div class='output co'>#> $x +#> [1] 0.0698127 +#> +#> $y +#> 1 +#> 3155.393 +#> </div><div class='input'> +<span class='co'># According to DIN 32645, we should get 0.07 for the critical value</span> +<span class='co'># (decision limit, "Nachweisgrenze")</span> +<span class='fu'>round</span>(<span class='no'>crit</span>$<span class='no'>x</span>, <span class='fl'>2</span>)</div><div class='output co'>#> [1] 0.07</div><div class='input'><span class='co'># and according to Dintest test data, we should get 0.0698 from</span> +<span class='fu'>round</span>(<span class='no'>crit</span>$<span class='no'>x</span>, <span class='fl'>4</span>)</div><div class='output co'>#> [1] 0.0698</div><div class='input'> +<span class='co'>## Limit of detection (smallest detectable value given alpha and beta)</span> +<span class='co'># In German, the smallest detectable value is the "Erfassungsgrenze", and we</span> +<span class='co'># should get 0.14 according to DIN, which we achieve by using the method </span> +<span class='co'># described in it:</span> +<span class='no'>lod.din</span> <span class='kw'><-</span> <span class='fu'><a href='lod.html'>lod</a></span>(<span class='no'>m</span>, <span class='kw'>alpha</span> <span class='kw'>=</span> <span class='fl'>0.01</span>, <span class='kw'>beta</span> <span class='kw'>=</span> <span class='fl'>0.01</span>, <span class='kw'>method</span> <span class='kw'>=</span> <span class='st'>"din"</span>) +<span class='fu'>round</span>(<span class='no'>lod.din</span>$<span class='no'>x</span>, <span class='fl'>2</span>)</div><div class='output co'>#> [1] 0.14</div><div class='input'> +<span class='co'>## Limit of quantification</span> +<span class='co'># This accords to the test data coming with the test data from Dintest again, </span> +<span class='co'># except for the last digits of the value cited for Procontrol 3.1 (0.2121)</span> +(<span class='no'>loq</span> <span class='kw'><-</span> <span class='fu'><a href='loq.html'>loq</a></span>(<span class='no'>m</span>, <span class='kw'>alpha</span> <span class='kw'>=</span> <span class='fl'>0.01</span>))</div><div class='output co'>#> $x +#> [1] 0.2119575 +#> +#> $y +#> 1 +#> 4528.787 +#> </div><div class='input'><span class='fu'>round</span>(<span class='no'>loq</span>$<span class='no'>x</span>,<span class='fl'>4</span>)</div><div class='output co'>#> [1] 0.212</div><div class='input'> +<span class='co'># A similar value is obtained using the approximation </span> +<span class='co'># LQ = 3.04 * LC (Currie 1999, p. 120)</span> +<span class='fl'>3.04</span> * <span class='fu'><a href='lod.html'>lod</a></span>(<span class='no'>m</span>,<span class='kw'>alpha</span> <span class='kw'>=</span> <span class='fl'>0.01</span>, <span class='kw'>beta</span> <span class='kw'>=</span> <span class='fl'>0.5</span>)$<span class='no'>x</span></div><div class='output co'>#> [1] 0.2122306</div></pre> + </div> + <div class="col-md-3 hidden-xs hidden-sm" id="sidebar"> + <h2>Contents</h2> + <ul class="nav nav-pills nav-stacked"> + + <li><a href="#format">Format</a></li> + + <li><a href="#references">References</a></li> + + <li><a href="#examples">Examples</a></li> + </ul> + + </div> +</div> + + <footer> + <div class="copyright"> + <p>Developed by Johannes Ranke.</p> +</div> + +<div class="pkgdown"> + <p>Site built with <a href="http://hadley.github.io/pkgdown/">pkgdown</a>.</p> +</div> + + </footer> + </div> + + </body> +</html> |