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<h1>Calibration data from DIN 32645</h1>
<small class="dont-index">Source: <a href="https://github.com/jranke/chemCal/blob/HEAD/R/chemCal-package.R" class="external-link"><code>R/chemCal-package.R</code></a></small>
<div class="hidden name"><code>din32645.Rd</code></div>
</div>
<div class="ref-description">
<p>Sample dataset to test the package.</p>
</div>
<div id="format">
<h2>Format</h2>
<p>A dataframe containing 10 rows of x and y values.</p>
</div>
<div id="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>
<div id="ref-examples">
<h2>Examples</h2>
<div class="sourceCode"><pre class="sourceCode r"><code><span class="r-in"></span>
<span class="r-in"><span class="va">m</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/stats/lm.html" class="external-link">lm</a></span><span class="op">(</span><span class="va">y</span> <span class="op">~</span> <span class="va">x</span>, data <span class="op">=</span> <span class="va">din32645</span><span class="op">)</span></span>
<span class="r-in"><span class="fu"><a href="calplot.html">calplot</a></span><span class="op">(</span><span class="va">m</span><span class="op">)</span></span>
<span class="r-plt img"><img src="din32645-1.png" alt="" width="700" height="433"></span>
<span class="r-in"></span>
<span class="r-in"><span class="co">## Prediction of x with confidence interval</span></span>
<span class="r-in"><span class="va">prediction</span> <span class="op"><-</span> <span class="fu"><a href="inverse.predict.html">inverse.predict</a></span><span class="op">(</span><span class="va">m</span>, <span class="fl">3500</span>, alpha <span class="op">=</span> <span class="fl">0.01</span><span class="op">)</span></span>
<span class="r-in"></span>
<span class="r-in"><span class="co"># This should give 0.07434 according to test data from Dintest, which </span></span>
<span class="r-in"><span class="co"># was collected from Procontrol 3.1 (isomehr GmbH) in this case</span></span>
<span class="r-in"><span class="fu"><a href="https://rdrr.io/r/base/Round.html" class="external-link">round</a></span><span class="op">(</span><span class="va">prediction</span><span class="op">$</span><span class="va">Confidence</span>, <span class="fl">5</span><span class="op">)</span></span>
<span class="r-out co"><span class="r-pr">#></span> [1] 0.07434</span>
<span class="r-in"></span>
<span class="r-in"><span class="co">## Critical value:</span></span>
<span class="r-in"><span class="va">crit</span> <span class="op"><-</span> <span class="fu"><a href="lod.html">lod</a></span><span class="op">(</span><span class="va">m</span>, alpha <span class="op">=</span> <span class="fl">0.01</span>, beta <span class="op">=</span> <span class="fl">0.5</span><span class="op">)</span></span>
<span class="r-in"></span>
<span class="r-in"><span class="co"># According to DIN 32645, we should get 0.07 for the critical value</span></span>
<span class="r-in"><span class="co"># (decision limit, "Nachweisgrenze")</span></span>
<span class="r-in"><span class="fu"><a href="https://rdrr.io/r/base/Round.html" class="external-link">round</a></span><span class="op">(</span><span class="va">crit</span><span class="op">$</span><span class="va">x</span>, <span class="fl">2</span><span class="op">)</span></span>
<span class="r-out co"><span class="r-pr">#></span> [1] 0.07</span>
<span class="r-in"><span class="co"># and according to Dintest test data, we should get 0.0698 from</span></span>
<span class="r-in"><span class="fu"><a href="https://rdrr.io/r/base/Round.html" class="external-link">round</a></span><span class="op">(</span><span class="va">crit</span><span class="op">$</span><span class="va">x</span>, <span class="fl">4</span><span class="op">)</span></span>
<span class="r-out co"><span class="r-pr">#></span> [1] 0.0698</span>
<span class="r-in"></span>
<span class="r-in"><span class="co">## Limit of detection (smallest detectable value given alpha and beta)</span></span>
<span class="r-in"><span class="co"># In German, the smallest detectable value is the "Erfassungsgrenze", and we</span></span>
<span class="r-in"><span class="co"># should get 0.14 according to DIN, which we achieve by using the method </span></span>
<span class="r-in"><span class="co"># described in it:</span></span>
<span class="r-in"><span class="va">lod.din</span> <span class="op"><-</span> <span class="fu"><a href="lod.html">lod</a></span><span class="op">(</span><span class="va">m</span>, alpha <span class="op">=</span> <span class="fl">0.01</span>, beta <span class="op">=</span> <span class="fl">0.01</span>, method <span class="op">=</span> <span class="st">"din"</span><span class="op">)</span></span>
<span class="r-in"><span class="fu"><a href="https://rdrr.io/r/base/Round.html" class="external-link">round</a></span><span class="op">(</span><span class="va">lod.din</span><span class="op">$</span><span class="va">x</span>, <span class="fl">2</span><span class="op">)</span></span>
<span class="r-out co"><span class="r-pr">#></span> [1] 0.14</span>
<span class="r-in"></span>
<span class="r-in"><span class="co">## Limit of quantification</span></span>
<span class="r-in"><span class="co"># This accords to the test data coming with the test data from Dintest again, </span></span>
<span class="r-in"><span class="co"># except for the last digits of the value cited for Procontrol 3.1 (0.2121)</span></span>
<span class="r-in"><span class="va">loq</span> <span class="op"><-</span> <span class="fu"><a href="loq.html">loq</a></span><span class="op">(</span><span class="va">m</span>, alpha <span class="op">=</span> <span class="fl">0.01</span><span class="op">)</span></span>
<span class="r-in"><span class="fu"><a href="https://rdrr.io/r/base/Round.html" class="external-link">round</a></span><span class="op">(</span><span class="va">loq</span><span class="op">$</span><span class="va">x</span>, <span class="fl">4</span><span class="op">)</span></span>
<span class="r-out co"><span class="r-pr">#></span> [1] 0.212</span>
<span class="r-in"></span>
<span class="r-in"><span class="co"># A similar value is obtained using the approximation </span></span>
<span class="r-in"><span class="co"># LQ = 3.04 * LC (Currie 1999, p. 120)</span></span>
<span class="r-in"><span class="fl">3.04</span> <span class="op">*</span> <span class="fu"><a href="lod.html">lod</a></span><span class="op">(</span><span class="va">m</span>, alpha <span class="op">=</span> <span class="fl">0.01</span>, beta <span class="op">=</span> <span class="fl">0.5</span><span class="op">)</span><span class="op">$</span><span class="va">x</span></span>
<span class="r-out co"><span class="r-pr">#></span> [1] 0.2122306</span>
<span class="r-in"></span>
</code></pre></div>
</div>
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