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<title>Calibration data from DIN 32645 — din32645 • chemCal</title>

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    <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'>&lt;-</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'>&lt;-</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'>#&gt; $Prediction
#&gt; [1] 0.1054792
#&gt; 
#&gt; $`Standard Error`
#&gt; [1] 0.02215619
#&gt; 
#&gt; $Confidence
#&gt; [1] 0.07434261
#&gt; 
#&gt; $`Confidence Limits`
#&gt; [1] 0.03113656 0.17982178
#&gt; </div><div class='input'>
<span class='co'># This should give 0.07434 according to test data from Dintest, which </span>
<span class='co'># was collected from Procontrol 3.1 (isomehr GmbH) in this case</span>
<span class='fu'>round</span>(<span class='no'>prediction</span>$<span class='no'>Confidence</span>,<span class='fl'>5</span>)</div><div class='output co'>#&gt; [1] 0.07434</div><div class='input'>
<span class='co'>## Critical value:</span>
(<span class='no'>crit</span> <span class='kw'>&lt;-</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'>#&gt; $x
#&gt; [1] 0.0698127
#&gt; 
#&gt; $y
#&gt;        1 
#&gt; 3155.393 
#&gt; </div><div class='input'>
<span class='co'># According to DIN 32645, we should get 0.07 for the critical value</span>
<span class='co'># (decision limit, "Nachweisgrenze")</span>
<span class='fu'>round</span>(<span class='no'>crit</span>$<span class='no'>x</span>, <span class='fl'>2</span>)</div><div class='output co'>#&gt; [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>$<span class='no'>x</span>, <span class='fl'>4</span>)</div><div class='output co'>#&gt; [1] 0.0698</div><div class='input'>
<span class='co'>## Limit of detection (smallest detectable value given alpha and beta)</span>
<span class='co'># In German, the smallest detectable value is the "Erfassungsgrenze", and we</span>
<span class='co'># should get 0.14 according to DIN, which we achieve by using the method </span>
<span class='co'># described in it:</span>
<span class='no'>lod.din</span> <span class='kw'>&lt;-</span> <span class='fu'><a href='lod.html'>lod</a></span>(<span class='no'>m</span>, <span class='kw'>alpha</span> <span class='kw'>=</span> <span class='fl'>0.01</span>, <span class='kw'>beta</span> <span class='kw'>=</span> <span class='fl'>0.01</span>, <span class='kw'>method</span> <span class='kw'>=</span> <span class='st'>"din"</span>)
<span class='fu'>round</span>(<span class='no'>lod.din</span>$<span class='no'>x</span>, <span class='fl'>2</span>)</div><div class='output co'>#&gt; [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'>&lt;-</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'>#&gt; $x
#&gt; [1] 0.2119575
#&gt; 
#&gt; $y
#&gt;        1 
#&gt; 4528.787 
#&gt; </div><div class='input'><span class='fu'>round</span>(<span class='no'>loq</span>$<span class='no'>x</span>,<span class='fl'>4</span>)</div><div class='output co'>#&gt; [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'>#&gt; [1] 0.2122306</div></pre>
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    <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>

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