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- - - </head> +<![endif]--></head><body data-spy="scroll" data-target="#toc"> + - <body data-spy="scroll" data-target="#toc"> <div class="container template-reference-topic"> - <header> - <div class="navbar navbar-default navbar-fixed-top" role="navigation"> + <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" aria-expanded="false"> @@ -72,19 +17,12 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">chemCal</a> - <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">0.2.2</span> + <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="">0.2.3</span> </span> </div> <div id="navbar" class="navbar-collapse collapse"> - <ul class="nav navbar-nav"> - <li> - <a href="../index.html"> - <span class="fas fa-home fa-lg"></span> - - </a> -</li> -<li> + <ul class="nav navbar-nav"><li> <a href="../articles/chemCal.html">Get started</a> </li> <li> @@ -93,25 +31,19 @@ <li> <a href="../news/index.html">Changelog</a> </li> - </ul> - <ul class="nav navbar-nav navbar-right"> - <li> - <a href="https://github.com/jranke/chemCal/"> + </ul><ul class="nav navbar-nav navbar-right"><li> + <a href="https://github.com/jranke/chemCal/" class="external-link"> <span class="fab fa-github fa-lg"></span> </a> </li> - </ul> - - </div><!--/.nav-collapse --> + </ul></div><!--/.nav-collapse --> </div><!--/.container --> </div><!--/.navbar --> - </header> - -<div class="row"> + </header><div class="row"> <div class="col-md-9 contents"> <div class="page-header"> <h1>Calibration data from DIN 32645</h1> @@ -123,14 +55,16 @@ <p>Sample dataset to test the package.</p> </div> - <pre class="usage"><span class='fu'><a href='https://rdrr.io/r/utils/data.html'>data</a></span><span class='op'>(</span><span class='va'>din32645</span><span class='op'>)</span></pre> - - - <h2 class="hasAnchor" id="format"><a class="anchor" href="#format"></a>Format</h2> + <div id="ref-usage"> + <div class="sourceCode"><pre class="sourceCode r"><code><span class="fu"><a href="https://rdrr.io/r/utils/data.html" class="external-link">data</a></span><span class="op">(</span><span class="va">din32645</span><span class="op">)</span></code></pre></div> + </div> + <div id="format"> + <h2>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> - + </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 @@ -138,69 +72,75 @@ <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 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2> - <pre class="examples"><div class='input'><span class='va'>m</span> <span class='op'><-</span> <span class='fu'><a href='https://rdrr.io/r/stats/lm.html'>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 class='fu'><a href='calplot.html'>calplot</a></span><span class='op'>(</span><span class='va'>m</span><span class='op'>)</span> -</div><div class='img'><img src='din32645-1.png' alt='' width='700' height='433' /></div><div class='input'> -<span class='co'>## Prediction of x with confidence interval</span> -<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 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'><a href='https://rdrr.io/r/base/Round.html'>round</a></span><span class='op'>(</span><span class='va'>prediction</span><span class='op'>$</span><span class='va'>Confidence</span>, <span class='fl'>5</span><span class='op'>)</span> -</div><div class='output co'>#> [1] 0.07434</div><div class='input'> -<span class='co'>## Critical value:</span> -<span class='va'>crit</span> <span class='op'><-</span> <span class='fu'><a href='lod.html'>lod</a></span><span class='op'>(</span><span class='va'>m</span>, alpha <span class='op'>=</span> <span class='fl'>0.01</span>, beta <span class='op'>=</span> <span class='fl'>0.5</span><span class='op'>)</span> - -<span class='co'># According to DIN 32645, we should get 0.07 for the critical value</span> -<span class='co'># (decision limit, "Nachweisgrenze")</span> -<span class='fu'><a href='https://rdrr.io/r/base/Round.html'>round</a></span><span class='op'>(</span><span class='va'>crit</span><span class='op'>$</span><span class='va'>x</span>, <span class='fl'>2</span><span class='op'>)</span> -</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'><a href='https://rdrr.io/r/base/Round.html'>round</a></span><span class='op'>(</span><span class='va'>crit</span><span class='op'>$</span><span class='va'>x</span>, <span class='fl'>4</span><span class='op'>)</span> -</div><div class='output co'>#> [1] 0.0698</div><div class='input'> -<span class='co'>## Limit of detection (smallest detectable value given alpha and beta)</span> -<span class='co'># In German, the smallest detectable value is the "Erfassungsgrenze", and we</span> -<span class='co'># should get 0.14 according to DIN, which we achieve by using the method </span> -<span class='co'># described in it:</span> -<span class='va'>lod.din</span> <span class='op'><-</span> <span class='fu'><a href='lod.html'>lod</a></span><span class='op'>(</span><span class='va'>m</span>, alpha <span class='op'>=</span> <span class='fl'>0.01</span>, beta <span class='op'>=</span> <span class='fl'>0.01</span>, method <span class='op'>=</span> <span class='st'>"din"</span><span class='op'>)</span> -<span class='fu'><a href='https://rdrr.io/r/base/Round.html'>round</a></span><span class='op'>(</span><span class='va'>lod.din</span><span class='op'>$</span><span class='va'>x</span>, <span class='fl'>2</span><span class='op'>)</span> -</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='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 class='fu'><a href='https://rdrr.io/r/base/Round.html'>round</a></span><span class='op'>(</span><span class='va'>loq</span><span class='op'>$</span><span class='va'>x</span>, <span class='fl'>4</span><span class='op'>)</span> -</div><div class='output co'>#> [1] 0.212</div><div class='input'> -<span class='co'># A similar value is obtained using the approximation </span> -<span class='co'># LQ = 3.04 * LC (Currie 1999, p. 120)</span> -<span class='fl'>3.04</span> <span class='op'>*</span> <span class='fu'><a href='lod.html'>lod</a></span><span class='op'>(</span><span class='va'>m</span>, alpha <span class='op'>=</span> <span class='fl'>0.01</span>, beta <span class='op'>=</span> <span class='fl'>0.5</span><span class='op'>)</span><span class='op'>$</span><span class='va'>x</span> -</div><div class='output co'>#> [1] 0.2122306</div></pre> + <div id="ref-examples"> + <h2>Examples</h2> + <div class="sourceCode"><pre class="sourceCode r"><code><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.lm.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> +</code></pre></div> + </div> </div> <div class="col-md-3 hidden-xs hidden-sm" id="pkgdown-sidebar"> - <nav id="toc" data-toggle="toc" class="sticky-top"> - <h2 data-toc-skip>Contents</h2> - </nav> - </div> + <nav id="toc" data-toggle="toc" class="sticky-top"><h2 data-toc-skip>Contents</h2> + </nav></div> </div> - <footer> - <div class="copyright"> - <p>Developed by Johannes Ranke.</p> + <footer><div class="copyright"> + <p></p><p>Developed by Johannes Ranke.</p> </div> <div class="pkgdown"> - <p>Site built with <a 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