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<h1>Calibration data from DIN 32645</h1>
<div class="row">
<div class="span8">
<h2>Usage</h2>
<pre><span class="functioncall"><a href='http://www.rdocumentation.org/packages/utils/topics/data'>data</a></span><span class="keyword">(</span><span class="symbol">din32645</span><span class="keyword">)</span></pre>
<div class="Description">
<h2>Description</h2>
<p>Sample dataset to test the package.</p>
</div>
<div class="Format">
<h2>Format</h2>
<p>A dataframe containing 10 rows of x and y values.</p>
</div>
<div class="References">
<h2>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>
</div>
<h2 id="examples">Examples</h2>
<pre class="examples"><div class='input'><span class="functioncall"><a href='http://www.rdocumentation.org/packages/utils/topics/data'>data</a></span><span class="keyword">(</span><span class="symbol">din32645</span><span class="keyword">)</span>
<span class="symbol">m</span> <span class="assignement"><-</span> <span class="functioncall"><a href='http://www.rdocumentation.org/packages/stats/topics/lm'>lm</a></span><span class="keyword">(</span><span class="symbol">y</span> <span class="keyword">~</span> <span class="symbol">x</span><span class="keyword">,</span> <span class="argument">data</span> <span class="argument">=</span> <span class="symbol">din32645</span><span class="keyword">)</span>
<span class="functioncall"><a href='calplot.lm.html'>calplot</a></span><span class="keyword">(</span><span class="symbol">m</span><span class="keyword">)</span></div>
<p><img src='din32645-2.png' alt='' width='540' height='400' /></p>
<div class='input'>
<span class="comment">## Prediction of x with confidence interval</span>
<span class="keyword">(</span><span class="symbol">prediction</span> <span class="assignement"><-</span> <span class="functioncall"><a href='inverse.predict.html'>inverse.predict</a></span><span class="keyword">(</span><span class="symbol">m</span><span class="keyword">,</span> <span class="number">3500</span><span class="keyword">,</span> <span class="argument">alpha</span> <span class="argument">=</span> <span class="number">0.01</span><span class="keyword">)</span><span class="keyword">)</span></div>
<div class='output'>$Prediction
[1] 0.1054792
$`Standard Error`
[1] 0.02215619
$Confidence
[1] 0.07434261
$`Confidence Limits`
[1] 0.03113656 0.17982178
</div>
<div class='input'>
<span class="comment"># This should give 0.07434 according to test data from Dintest, which </span>
<span class="comment"># was collected from Procontrol 3.1 (isomehr GmbH) in this case</span>
<span class="functioncall"><a href='http://www.rdocumentation.org/packages/base/topics/Round'>round</a></span><span class="keyword">(</span><span class="symbol">prediction</span><span class="keyword">$</span><span class="symbol">Confidence</span><span class="keyword">,</span><span class="number">5</span><span class="keyword">)</span></div>
<div class='output'>[1] 0.07434
</div>
<div class='input'>
<span class="comment">## Critical value:</span>
<span class="keyword">(</span><span class="symbol">crit</span> <span class="assignement"><-</span> <span class="functioncall"><a href='lod.html'>lod</a></span><span class="keyword">(</span><span class="symbol">m</span><span class="keyword">,</span> <span class="argument">alpha</span> <span class="argument">=</span> <span class="number">0.01</span><span class="keyword">,</span> <span class="argument">beta</span> <span class="argument">=</span> <span class="number">0.5</span><span class="keyword">)</span><span class="keyword">)</span></div>
<div class='output'>$x
[1] 0.0698127
$y
1
3155.393
</div>
<div class='input'>
<span class="comment"># According to DIN 32645, we should get 0.07 for the critical value</span>
<span class="comment"># (decision limit, "Nachweisgrenze")</span>
<span class="functioncall"><a href='http://www.rdocumentation.org/packages/base/topics/Round'>round</a></span><span class="keyword">(</span><span class="symbol">crit</span><span class="keyword">$</span><span class="symbol">x</span><span class="keyword">,</span> <span class="number">2</span><span class="keyword">)</span></div>
<div class='output'>[1] 0.07
</div>
<div class='input'><span class="comment"># and according to Dintest test data, we should get 0.0698 from</span>
<span class="functioncall"><a href='http://www.rdocumentation.org/packages/base/topics/Round'>round</a></span><span class="keyword">(</span><span class="symbol">crit</span><span class="keyword">$</span><span class="symbol">x</span><span class="keyword">,</span> <span class="number">4</span><span class="keyword">)</span></div>
<div class='output'>[1] 0.0698
</div>
<div class='input'>
<span class="comment">## Limit of detection (smallest detectable value given alpha and beta)</span>
<span class="comment"># In German, the smallest detectable value is the "Erfassungsgrenze", and we</span>
<span class="comment"># should get 0.14 according to DIN, which we achieve by using the method </span>
<span class="comment"># described in it:</span>
<span class="symbol">lod.din</span> <span class="assignement"><-</span> <span class="functioncall"><a href='lod.html'>lod</a></span><span class="keyword">(</span><span class="symbol">m</span><span class="keyword">,</span> <span class="argument">alpha</span> <span class="argument">=</span> <span class="number">0.01</span><span class="keyword">,</span> <span class="argument">beta</span> <span class="argument">=</span> <span class="number">0.01</span><span class="keyword">,</span> <span class="argument">method</span> <span class="argument">=</span> <span class="string">"din"</span><span class="keyword">)</span>
<span class="functioncall"><a href='http://www.rdocumentation.org/packages/base/topics/Round'>round</a></span><span class="keyword">(</span><span class="symbol">lod.din</span><span class="keyword">$</span><span class="symbol">x</span><span class="keyword">,</span> <span class="number">2</span><span class="keyword">)</span></div>
<div class='output'>[1] 0.14
</div>
<div class='input'>
<span class="comment">## Limit of quantification</span>
<span class="comment"># This accords to the test data coming with the test data from Dintest again, </span>
<span class="comment"># except for the last digits of the value cited for Procontrol 3.1 (0.2121)</span>
<span class="keyword">(</span><span class="symbol">loq</span> <span class="assignement"><-</span> <span class="functioncall"><a href='loq.html'>loq</a></span><span class="keyword">(</span><span class="symbol">m</span><span class="keyword">,</span> <span class="argument">alpha</span> <span class="argument">=</span> <span class="number">0.01</span><span class="keyword">)</span><span class="keyword">)</span></div>
<div class='output'>$x
[1] 0.2119575
$y
1
4528.787
</div>
<div class='input'><span class="functioncall"><a href='http://www.rdocumentation.org/packages/base/topics/Round'>round</a></span><span class="keyword">(</span><span class="symbol">loq</span><span class="keyword">$</span><span class="symbol">x</span><span class="keyword">,</span><span class="number">4</span><span class="keyword">)</span></div>
<div class='output'>[1] 0.212
</div>
<div class='input'>
<span class="comment"># A similar value is obtained using the approximation </span>
<span class="comment"># LQ = 3.04 * LC (Currie 1999, p. 120)</span>
<span class="number">3.04</span> <span class="keyword">*</span> <span class="functioncall"><a href='lod.html'>lod</a></span><span class="keyword">(</span><span class="symbol">m</span><span class="keyword">,</span><span class="argument">alpha</span> <span class="argument">=</span> <span class="number">0.01</span><span class="keyword">,</span> <span class="argument">beta</span> <span class="argument">=</span> <span class="number">0.5</span><span class="keyword">)</span><span class="keyword">$</span><span class="symbol">x</span></div>
<div class='output'>[1] 0.2122306
</div></pre>
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