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-rw-r--r--docs/reference/calplot.lm-1.pngbin0 -> 69416 bytes
-rw-r--r--docs/reference/calplot.lm.html93
-rw-r--r--docs/reference/chemCal-package.html23
-rw-r--r--docs/reference/din32645-1.pngbin0 -> 66191 bytes
-rw-r--r--docs/reference/din32645.html31
-rw-r--r--docs/reference/index.html128
-rw-r--r--docs/reference/inverse.predict.html85
-rw-r--r--docs/reference/lod.html89
-rw-r--r--docs/reference/loq.html110
-rw-r--r--docs/reference/massart97ex1.html15
-rw-r--r--docs/reference/massart97ex3-1.pngbin0 -> 51775 bytes
-rw-r--r--docs/reference/massart97ex3.html34
12 files changed, 367 insertions, 241 deletions
diff --git a/docs/reference/calplot.lm-1.png b/docs/reference/calplot.lm-1.png
new file mode 100644
index 0000000..c90b25f
--- /dev/null
+++ b/docs/reference/calplot.lm-1.png
Binary files differ
diff --git a/docs/reference/calplot.lm.html b/docs/reference/calplot.lm.html
index 5a33491..910e4ea 100644
--- a/docs/reference/calplot.lm.html
+++ b/docs/reference/calplot.lm.html
@@ -18,19 +18,29 @@
<!-- 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">
+<!-- clipboard.js -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
+
+
+<meta property="og:title" content="Plot calibration graphs from univariate linear models — calplot" />
+<meta property="og:description" content="Produce graphics of calibration data, the fitted model as well
+ as confidence, and, for unweighted regression, prediction bands." />
+<meta name="twitter:card" content="summary" />
<!-- mathjax -->
-<script src='https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src='https://mathjax.rstudio.com/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>
@@ -77,45 +87,46 @@
as confidence, and, for unweighted regression, prediction bands.</p>
- <pre><span class='fu'>calplot</span>(<span class='no'>object</span>, <span class='kw'>xlim</span> <span class='kw'>=</span> <span class='fu'>c</span>(<span class='st'>"auto"</span>, <span class='st'>"auto"</span>), <span class='kw'>ylim</span> <span class='kw'>=</span> <span class='fu'>c</span>(<span class='st'>"auto"</span>, <span class='st'>"auto"</span>),
+ <pre class="usage"><span class='fu'>calplot</span>(<span class='no'>object</span>, <span class='kw'>xlim</span> <span class='kw'>=</span> <span class='fu'>c</span>(<span class='st'>"auto"</span>, <span class='st'>"auto"</span>), <span class='kw'>ylim</span> <span class='kw'>=</span> <span class='fu'>c</span>(<span class='st'>"auto"</span>, <span class='st'>"auto"</span>),
<span class='kw'>xlab</span> <span class='kw'>=</span> <span class='st'>"Concentration"</span>, <span class='kw'>ylab</span> <span class='kw'>=</span> <span class='st'>"Response"</span>, <span class='kw'>alpha</span><span class='kw'>=</span><span class='fl'>0.05</span>, <span class='kw'>varfunc</span> <span class='kw'>=</span> <span class='kw'>NULL</span>)</pre>
<h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a> Arguments</h2>
- <dl class="dl-horizontal">
- <dt>object</dt>
- <dd>
- A univariate model object of class <code>lm</code> or
+ <table class="ref-arguments">
+ <colgroup><col class="name" /><col class="desc" /></colgroup>
+ <tr>
+ <th>object</th>
+ <td><p>A univariate model object of class <code>lm</code> or
<code><a href='http://www.rdocumentation.org/packages/MASS/topics/rlm'>rlm</a></code>
- with model formula <code>y ~ x</code> or <code>y ~ x - 1</code>.
- </dd>
- <dt>xlim</dt>
- <dd>
- The limits of the plot on the x axis.
- </dd>
- <dt>ylim</dt>
- <dd>
- The limits of the plot on the y axis.
- </dd>
- <dt>xlab</dt>
- <dd>
- The label of the x axis.
- </dd>
- <dt>ylab</dt>
- <dd>
- The label of the y axis.
- </dd>
- <dt>alpha</dt>
- <dd>
- The error tolerance level for the confidence and prediction bands. Note that this
+ with model formula <code>y ~ x</code> or <code>y ~ x - 1</code>.</p></td>
+ </tr>
+ <tr>
+ <th>xlim</th>
+ <td><p>The limits of the plot on the x axis.</p></td>
+ </tr>
+ <tr>
+ <th>ylim</th>
+ <td><p>The limits of the plot on the y axis.</p></td>
+ </tr>
+ <tr>
+ <th>xlab</th>
+ <td><p>The label of the x axis.</p></td>
+ </tr>
+ <tr>
+ <th>ylab</th>
+ <td><p>The label of the y axis.</p></td>
+ </tr>
+ <tr>
+ <th>alpha</th>
+ <td><p>The error tolerance level for the confidence and prediction bands. Note that this
includes both tails of the Gaussian distribution, unlike the alpha and beta parameters
- used in <code><a href='lod.html'>lod</a></code> (see note below).
- </dd>
- <dt>varfunc</dt>
- <dd>
- The variance function for generating the weights in the model.
- Currently, this argument is ignored (see note below).
- </dd>
- </dl>
+ used in <code>lod</code> (see note below).</p></td>
+ </tr>
+ <tr>
+ <th>varfunc</th>
+ <td><p>The variance function for generating the weights in the model.
+ Currently, this argument is ignored (see note below).</p></td>
+ </tr>
+ </table>
<h2 class="hasAnchor" id="value"><a class="anchor" href="#value"></a>Value</h2>
@@ -129,16 +140,16 @@
for the data, for which responses should be predicted. Prediction intervals
using weights e.g. from a variance function are currently not supported by
the internally used function <code>predict.lm</code>, therefore,
- <code>calplot</code> does not draw prediction bands for such models.</p>
- <p>It is possible to compare the <code>calplot</code> prediction bands with the
- <code><a href='lod.html'>lod</a></code> values if the <code>lod()</code> alpha and beta parameters are
+ <code>calplot</code> does not draw prediction bands for such models.</p>
+<p>It is possible to compare the <code>calplot</code> prediction bands with the
+ <code>lod</code> values if the <code>lod()</code> alpha and beta parameters are
half the value of the <code>calplot()</code> alpha parameter.</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'>massart97ex3</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'>massart97ex3</span>)
-<span class='fu'>calplot</span>(<span class='no'>m</span>)</div><img src='calplot-2.png' alt='' width='540' height='400' /></pre>
+<span class='fu'>calplot</span>(<span class='no'>m</span>)</div><div class='img'><img src='calplot.lm-1.png' alt='' width='700' height='432.632880098887' /></div></pre>
</div>
<div class="col-md-3 hidden-xs hidden-sm" id="sidebar">
<h2>Contents</h2>
@@ -156,7 +167,7 @@
Johannes Ranke
<a href='mailto:jranke@uni-bremen.de'>jranke@uni-bremen.de</a>
- <a href = 'http://www.uft.uni-bremen.de/chemie/ranke'>http://www.uft.uni-bremen.de/chemie/ranke</a>
+ <a href='http://www.uft.uni-bremen.de/chemie/ranke'>http://www.uft.uni-bremen.de/chemie/ranke</a>
</div>
</div>
@@ -167,7 +178,7 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://hadley.github.io/pkgdown/">pkgdown</a>.</p>
+ <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
</div>
</footer>
diff --git a/docs/reference/chemCal-package.html b/docs/reference/chemCal-package.html
index b720fc9..ee92d84 100644
--- a/docs/reference/chemCal-package.html
+++ b/docs/reference/chemCal-package.html
@@ -6,8 +6,7 @@
<meta http-equiv="X-UA-Compatible" content="IE=edge">
<meta name="viewport" content="width=device-width, initial-scale=1.0">
-<title>
- — chemCal-package • chemCal</title>
+<title>Calibration functions for analytical chemistry — chemCal-package • chemCal</title>
<!-- jquery -->
<script src="https://code.jquery.com/jquery-3.1.0.min.js" integrity="sha384-nrOSfDHtoPMzJHjVTdCopGqIqeYETSXhZDFyniQ8ZHcVy08QesyHcnOUpMpqnmWq" crossorigin="anonymous"></script>
@@ -19,19 +18,28 @@
<!-- 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">
+<!-- clipboard.js -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
+
+
+<meta property="og:title" content="Calibration functions for analytical chemistry — chemCal-package" />
+<meta property="og:description" content="See ../DESCRIPTION" />
+<meta name="twitter:card" content="summary" />
<!-- mathjax -->
-<script src='https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src='https://mathjax.rstudio.com/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>
@@ -70,18 +78,17 @@
<div class="row">
<div class="col-md-9 contents">
<div class="page-header">
- <h1>
-</h1>
+ <h1>Calibration functions for analytical chemistry</h1>
</div>
- <p>See <a href = '../DESCRIPTION'>../DESCRIPTION</a></p>
+ <p>See <a href='../DESCRIPTION'>../DESCRIPTION</a></p>
<h2 class="hasAnchor" id="details"><a class="anchor" href="#details"></a>Details</h2>
- <p>There is a package vignette located in <a href = '../doc/chemCal.pdf'>../doc/chemCal.pdf</a>.</p>
+ <p>There is a package vignette located in <a href='../doc/chemCal.pdf'>../doc/chemCal.pdf</a>.</p>
</div>
@@ -105,7 +112,7 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://hadley.github.io/pkgdown/">pkgdown</a>.</p>
+ <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
</div>
</footer>
diff --git a/docs/reference/din32645-1.png b/docs/reference/din32645-1.png
new file mode 100644
index 0000000..d04e5fe
--- /dev/null
+++ b/docs/reference/din32645-1.png
Binary files differ
diff --git a/docs/reference/din32645.html b/docs/reference/din32645.html
index 65a9268..5e2bf2d 100644
--- a/docs/reference/din32645.html
+++ b/docs/reference/din32645.html
@@ -18,19 +18,28 @@
<!-- 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">
+<!-- clipboard.js -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
+
+
+<meta property="og:title" content="Calibration data from DIN 32645 — din32645" />
+<meta property="og:description" content="Sample dataset to test the package." />
+<meta name="twitter:card" content="summary" />
<!-- mathjax -->
-<script src='https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src='https://mathjax.rstudio.com/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>
@@ -76,7 +85,7 @@
<p>Sample dataset to test the package.</p>
- <pre><span class='fu'>data</span>(<span class='no'>din32645</span>)</pre>
+ <pre class="usage"><span class='fu'>data</span>(<span class='no'>din32645</span>)</pre>
<h2 class="hasAnchor" id="format"><a class="anchor" href="#format"></a>Format</h2>
@@ -85,10 +94,10 @@
<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
+<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
+<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>
@@ -96,9 +105,9 @@
<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='fu'>calplot</span>(<span class='no'>m</span>)</div><div class='img'><img src='din32645-1.png' alt='' width='700' height='432.632880098887' /></div><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
+(<span class='no'>prediction</span> <span class='kw'>&lt;-</span> <span class='fu'>inverse.predict</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; $`Standard Error`
@@ -114,7 +123,7 @@
<span class='co'># was collected from Procontrol 3.1 (isomehr GmbH) in this case</span>
<span class='fu'>round</span>(<span class='no'>prediction</span>$<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
+(<span class='no'>crit</span> <span class='kw'>&lt;-</span> <span class='fu'>lod</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; $y
@@ -129,12 +138,12 @@
<span class='co'># In German, the smallest detectable value is the "Erfassungsgrenze", and we</span>
<span class='co'># should get 0.14 according to DIN, which we achieve by using the method </span>
<span class='co'># described in it:</span>
-<span class='no'>lod.din</span> <span class='kw'>&lt;-</span> <span class='fu'><a href='lod.html'>lod</a></span>(<span class='no'>m</span>, <span class='kw'>alpha</span> <span class='kw'>=</span> <span class='fl'>0.01</span>, <span class='kw'>beta</span> <span class='kw'>=</span> <span class='fl'>0.01</span>, <span class='kw'>method</span> <span class='kw'>=</span> <span class='st'>"din"</span>)
+<span class='no'>lod.din</span> <span class='kw'>&lt;-</span> <span class='fu'>lod</span>(<span class='no'>m</span>, <span class='kw'>alpha</span> <span class='kw'>=</span> <span class='fl'>0.01</span>, <span class='kw'>beta</span> <span class='kw'>=</span> <span class='fl'>0.01</span>, <span class='kw'>method</span> <span class='kw'>=</span> <span class='st'>"din"</span>)
<span class='fu'>round</span>(<span class='no'>lod.din</span>$<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
+(<span class='no'>loq</span> <span class='kw'>&lt;-</span> <span class='fu'>loq</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; $y
@@ -143,7 +152,7 @@
#&gt; </div><div class='input'><span class='fu'>round</span>(<span class='no'>loq</span>$<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>)$<span class='no'>x</span></div><div class='output co'>#&gt; [1] 0.2122306</div></pre>
+<span class='fl'>3.04</span> * <span class='fu'>lod</span>(<span class='no'>m</span>,<span class='kw'>alpha</span> <span class='kw'>=</span> <span class='fl'>0.01</span>, <span class='kw'>beta</span> <span class='kw'>=</span> <span class='fl'>0.5</span>)$<span class='no'>x</span></div><div class='output co'>#&gt; [1] 0.2122306</div></pre>
</div>
<div class="col-md-3 hidden-xs hidden-sm" id="sidebar">
<h2>Contents</h2>
@@ -165,7 +174,7 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://hadley.github.io/pkgdown/">pkgdown</a>.</p>
+ <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
</div>
</footer>
diff --git a/docs/reference/index.html b/docs/reference/index.html
index c0f2661..9b514f2 100644
--- a/docs/reference/index.html
+++ b/docs/reference/index.html
@@ -18,19 +18,25 @@
<!-- 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">
+<!-- clipboard.js -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
-
+
+
+<meta property="og:title" content="Function reference" />
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-<script src='https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src='https://mathjax.rstudio.com/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
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<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>
@@ -69,56 +75,78 @@
<div class="row">
<div class="col-md-9">
<div class="page-header">
- <h1>Function reference</h1>
- <h4>version&nbsp;0.1-37.9001</h4>
+ <h1>
+ Reference
+ <small>version&nbsp;0.1-37.9001</small>
+ </h1>
</div>
<div class="contents">
- <h2 id="section-all-functions" class="hasAnchor"><a href="#section-all-functions" class="anchor"></a>All functions</h2>
- <p class="section-desc"></p>
-
-
- <p><a href="calplot.lm.html">Plot calibration graphs from univariate linear models</a></p>
- <ul>
- <li><code><a href="calplot.lm.html">calplot</a></code></li><li><code><a href="calplot.lm.html">calplot.default</a></code></li><li><code><a href="calplot.lm.html">calplot.lm</a></code></li>
- </ul>
-
- <p><a href="chemCal-package.html">
-</a></p>
- <ul>
- <li><code><a href="chemCal-package.html">chemCal-package</a></code></li>
- </ul>
-
- <p><a href="din32645.html">Calibration data from DIN 32645</a></p>
- <ul>
- <li><code><a href="din32645.html">din32645</a></code></li>
- </ul>
-
- <p><a href="inverse.predict.html">Predict x from y for a linear calibration</a></p>
- <ul>
- <li><code><a href="inverse.predict.html">inverse.predict</a></code></li><li><code><a href="inverse.predict.html">inverse.predict.lm</a></code></li><li><code><a href="inverse.predict.html">inverse.predict.rlm</a></code></li><li><code><a href="inverse.predict.html">inverse.predict.default</a></code></li>
- </ul>
-
- <p><a href="lod.html">Estimate a limit of detection (LOD)</a></p>
- <ul>
- <li><code><a href="lod.html">lod</a></code></li><li><code><a href="lod.html">lod.lm</a></code></li><li><code><a href="lod.html">lod.rlm</a></code></li><li><code><a href="lod.html">lod.default</a></code></li>
- </ul>
-
- <p><a href="loq.html">Estimate a limit of quantification (LOQ)</a></p>
- <ul>
- <li><code><a href="loq.html">loq</a></code></li><li><code><a href="loq.html">loq.lm</a></code></li><li><code><a href="loq.html">loq.rlm</a></code></li><li><code><a href="loq.html">loq.default</a></code></li>
- </ul>
-
- <p><a href="massart97ex1.html">Calibration data from Massart et al. (1997), example 1</a></p>
- <ul>
- <li><code><a href="massart97ex1.html">massart97ex1</a></code></li>
- </ul>
-
- <p><a href="massart97ex3.html">Calibration data from Massart et al. (1997), example 3</a></p>
- <ul>
- <li><code><a href="massart97ex3.html">massart97ex3</a></code></li>
- </ul>
-
+ <table class="ref-index">
+
+ <colgroup>
+ <col class="alias" />
+ <col class="title" />
+ </colgroup>
+
+ <tbody>
+ <tr>
+ <th colspan="2">
+ <h2 id="section-all-functions" class="hasAnchor"><a href="#section-all-functions" class="anchor"></a>All functions</h2>
+ <p class="section-desc"></p>
+ </th>
+ </tr>
+ <tr>
+ <!-- -->
+ <td>
+ <p><code><a href="calplot.lm.html">calplot</a></code> </p>
+ </td>
+ <td><p>Plot calibration graphs from univariate linear models</p></td>
+ </tr><tr>
+ <!-- -->
+ <td>
+ <p><code><a href="chemCal-package.html">chemCal-package</a></code> </p>
+ </td>
+ <td><p>Calibration functions for analytical chemistry</p></td>
+ </tr><tr>
+ <!-- -->
+ <td>
+ <p><code><a href="din32645.html">data</a></code> </p>
+ </td>
+ <td><p>Calibration data from DIN 32645</p></td>
+ </tr><tr>
+ <!-- -->
+ <td>
+ <p><code><a href="inverse.predict.html">inverse.predict</a></code> </p>
+ </td>
+ <td><p>Predict x from y for a linear calibration</p></td>
+ </tr><tr>
+ <!-- -->
+ <td>
+ <p><code><a href="lod.html">lod</a></code> </p>
+ </td>
+ <td><p>Estimate a limit of detection (LOD)</p></td>
+ </tr><tr>
+ <!-- -->
+ <td>
+ <p><code><a href="loq.html">loq</a></code> </p>
+ </td>
+ <td><p>Estimate a limit of quantification (LOQ)</p></td>
+ </tr><tr>
+ <!-- -->
+ <td>
+ <p><code><a href="massart97ex1.html">data</a></code> </p>
+ </td>
+ <td><p>Calibration data from Massart et al. (1997), example 1</p></td>
+ </tr><tr>
+ <!-- -->
+ <td>
+ <p><code><a href="massart97ex3.html">data</a></code> </p>
+ </td>
+ <td><p>Calibration data from Massart et al. (1997), example 3</p></td>
+ </tr>
+ </tbody>
+ </table>
</div>
</div>
@@ -136,7 +164,7 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://hadley.github.io/pkgdown/">pkgdown</a>.</p>
+ <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
</div>
</footer>
diff --git a/docs/reference/inverse.predict.html b/docs/reference/inverse.predict.html
index af05986..32f8f44 100644
--- a/docs/reference/inverse.predict.html
+++ b/docs/reference/inverse.predict.html
@@ -18,19 +18,37 @@
<!-- 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">
+<!-- clipboard.js -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
+
+
+<meta property="og:title" content="Predict x from y for a linear calibration — inverse.predict" />
+<meta property="og:description" content="This function predicts x values using a univariate linear model that has been
+ generated for the purpose of calibrating a measurement method. Prediction
+ intervals are given at the specified confidence level.
+ The calculation method was taken from Massart et al. (1997). In particular,
+ Equations 8.26 and 8.28 were combined in order to yield a general treatment
+ of inverse prediction for univariate linear models, taking into account
+ weights that have been used to create the linear model, and at the same
+ time providing the possibility to specify a precision in sample measurements
+ differing from the precision in standard samples used for the calibration.
+ This is elaborated in the package vignette." />
+<meta name="twitter:card" content="summary" />
<!-- mathjax -->
-<script src='https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src='https://mathjax.rstudio.com/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>
@@ -85,43 +103,44 @@
This is elaborated in the package vignette.</p>
- <pre>inverse.predict(object, newdata, &#8230;,
+ <pre class="usage">inverse.predict(object, newdata, &#8230;,
ws, alpha=0.05, var.s = "auto")</pre>
<h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a> Arguments</h2>
- <dl class="dl-horizontal">
- <dt>object</dt>
- <dd>
- A univariate model object of class <code>lm</code> or
+ <table class="ref-arguments">
+ <colgroup><col class="name" /><col class="desc" /></colgroup>
+ <tr>
+ <th>object</th>
+ <td><p>A univariate model object of class <code>lm</code> or
<code><a href='http://www.rdocumentation.org/packages/MASS/topics/rlm'>rlm</a></code>
- with model formula <code>y ~ x</code> or <code>y ~ x - 1</code>.
- </dd>
- <dt>newdata</dt>
- <dd>
- A vector of observed y values for one sample.
- </dd>
- <dt>&#8230;</dt>
- <dd>
- Placeholder for further arguments that might be needed by
- future implementations.
- </dd>
- <dt>ws</dt>
- <dd>
- The weight attributed to the sample. This argument is obligatory
- if <code>object</code> has weights.
- </dd>
- <dt>alpha</dt>
- <dd>
- The error tolerance level for the confidence interval to be reported.
- </dd>
- <dt>var.s</dt>
- <dd>
- The estimated variance of the sample measurements. The default is to take
+ with model formula <code>y ~ x</code> or <code>y ~ x - 1</code>.</p></td>
+ </tr>
+ <tr>
+ <th>newdata</th>
+ <td><p>A vector of observed y values for one sample.</p></td>
+ </tr>
+ <tr>
+ <th>&#8230;</th>
+ <td><p>Placeholder for further arguments that might be needed by
+ future implementations.</p></td>
+ </tr>
+ <tr>
+ <th>ws</th>
+ <td><p>The weight attributed to the sample. This argument is obligatory
+ if <code>object</code> has weights.</p></td>
+ </tr>
+ <tr>
+ <th>alpha</th>
+ <td><p>The error tolerance level for the confidence interval to be reported.</p></td>
+ </tr>
+ <tr>
+ <th>var.s</th>
+ <td><p>The estimated variance of the sample measurements. The default is to take
the residual standard error from the calibration and to adjust it
using <code>ws</code>, if applicable. This means that <code>var.s</code>
- overrides <code>ws</code>.
- </dd>
- </dl>
+ overrides <code>ws</code>.</p></td>
+ </tr>
+ </table>
<h2 class="hasAnchor" id="value"><a class="anchor" href="#value"></a>Value</h2>
@@ -201,7 +220,7 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://hadley.github.io/pkgdown/">pkgdown</a>.</p>
+ <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
</div>
</footer>
diff --git a/docs/reference/lod.html b/docs/reference/lod.html
index b9c30e6..13ce70a 100644
--- a/docs/reference/lod.html
+++ b/docs/reference/lod.html
@@ -18,19 +18,35 @@
<!-- 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">
+<!-- clipboard.js -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
+
+
+<meta property="og:title" content="Estimate a limit of detection (LOD) — lod" />
+<meta property="og:description" content="The decision limit (German: Nachweisgrenze) is defined as the signal or
+ analyte concentration that is significantly different from the blank signal
+ with a first order error alpha (one-sided significance test).
+ The detection limit, or more precise, the minimum detectable value
+ (German: Erfassungsgrenze), is then defined as the signal or analyte
+ concentration where the probability that the signal is not detected although
+ the analyte is present (type II or false negative error), is beta (also a
+ one-sided significance test)." />
+<meta name="twitter:card" content="summary" />
<!-- mathjax -->
-<script src='https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src='https://mathjax.rstudio.com/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>
@@ -83,45 +99,46 @@
one-sided significance test).</p>
- <pre>lod(object, &#8230;, alpha = 0.05, beta = 0.05, method = "default", tol = "default")</pre>
+ <pre class="usage">lod(object, &#8230;, alpha = 0.05, beta = 0.05, method = "default", tol = "default")</pre>
<h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a> Arguments</h2>
- <dl class="dl-horizontal">
- <dt>object</dt>
- <dd>
- A univariate model object of class <code>lm</code> or
+ <table class="ref-arguments">
+ <colgroup><col class="name" /><col class="desc" /></colgroup>
+ <tr>
+ <th>object</th>
+ <td><p>A univariate model object of class <code>lm</code> or
<code><a href='http://www.rdocumentation.org/packages/MASS/topics/rlm'>rlm</a></code>
with model formula <code>y ~ x</code> or <code>y ~ x - 1</code>,
- optionally from a weighted regression.
- </dd>
- <dt>&#8230;</dt>
- <dd>
- Placeholder for further arguments that might be needed by
- future implementations.
- </dd>
- <dt>alpha</dt>
- <dd>
- The error tolerance for the decision limit (critical value).
- </dd>
- <dt>beta</dt>
- <dd>
- The error tolerance beta for the detection limit.
- </dd>
- <dt>method</dt>
- <dd>
- The &#8220;default&#8221; method uses a prediction interval at the LOD
+ optionally from a weighted regression.</p></td>
+ </tr>
+ <tr>
+ <th>&#8230;</th>
+ <td><p>Placeholder for further arguments that might be needed by
+ future implementations.</p></td>
+ </tr>
+ <tr>
+ <th>alpha</th>
+ <td><p>The error tolerance for the decision limit (critical value).</p></td>
+ </tr>
+ <tr>
+ <th>beta</th>
+ <td><p>The error tolerance beta for the detection limit.</p></td>
+ </tr>
+ <tr>
+ <th>method</th>
+ <td><p>The &#8220;default&#8221; method uses a prediction interval at the LOD
for the estimation of the LOD, which obviously requires
iteration. This is described for example in Massart, p. 432 ff.
The &#8220;din&#8221; method uses the prediction interval at
- x = 0 as an approximation.
- </dd>
- <dt>tol</dt>
- <dd>
- When the &#8220;default&#8221; method is used, the default tolerance
+ x = 0 as an approximation.</p></td>
+ </tr>
+ <tr>
+ <th>tol</th>
+ <td><p>When the &#8220;default&#8221; method is used, the default tolerance
for the LOD on the x scale is the value of the smallest non-zero standard
- divided by 1000. Can be set to a numeric value to override this.
- </dd>
- </dl>
+ divided by 1000. Can be set to a numeric value to override this.</p></td>
+ </tr>
+ </table>
<h2 class="hasAnchor" id="value"><a class="anchor" href="#value"></a>Value</h2>
@@ -143,16 +160,16 @@
<p>Massart, L.M, Vandenginste, B.G.M., Buydens, L.M.C., De Jong, S., Lewi, P.J.,
Smeyers-Verbeke, J. (1997) Handbook of Chemometrics and Qualimetrics: Part A,
Chapter 13.7.8</p>
- <p>J. Inczedy, T. Lengyel, and A.M. Ure (2002) International Union of Pure and
+<p>J. Inczedy, T. Lengyel, and A.M. Ure (2002) International Union of Pure and
Applied Chemistry Compendium of Analytical Nomenclature: Definitive Rules.
Web edition.</p>
- <p>Currie, L. A. (1997) Nomenclature in evaluation of analytical methods including
+<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="see-also"><a class="anchor" href="#see-also"></a>See also</h2>
- <p>Examples for <code><a href='din32645.html'>din32645</a></code></p>
+ <p>Examples for <code>din32645</code></p>
<h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>
@@ -200,7 +217,7 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://hadley.github.io/pkgdown/">pkgdown</a>.</p>
+ <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
</div>
</footer>
diff --git a/docs/reference/loq.html b/docs/reference/loq.html
index ad7fa86..2fb01a8 100644
--- a/docs/reference/loq.html
+++ b/docs/reference/loq.html
@@ -18,19 +18,34 @@
<!-- 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">
+<!-- clipboard.js -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
+
+
+<meta property="og:title" content="Estimate a limit of quantification (LOQ) — loq" />
+<meta property="og:description" content="The limit of quantification is the x value, where the relative error
+ of the quantification given the calibration model reaches a prespecified
+ value 1/k. Thus, it is the solution of the equation
+ $$L = k c(L)$$
+ where c(L) is half of the length of the confidence interval at the limit L
+ (DIN 32645, equivalent to ISO 11843). c(L) is internally estimated by
+ inverse.predict, and L is obtained by iteration." />
+<meta name="twitter:card" content="summary" />
<!-- mathjax -->
-<script src='https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src='https://mathjax.rstudio.com/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>
@@ -79,62 +94,63 @@
$$L = k c(L)$$
where c(L) is half of the length of the confidence interval at the limit L
(DIN 32645, equivalent to ISO 11843). c(L) is internally estimated by
- <code><a href='inverse.predict.html'>inverse.predict</a></code>, and L is obtained by iteration.</p>
+ <code>inverse.predict</code>, and L is obtained by iteration.</p>
- <pre>loq(object, &#8230;, alpha = 0.05, k = 3, n = 1, w.loq = "auto",
+ <pre class="usage">loq(object, &#8230;, alpha = 0.05, k = 3, n = 1, w.loq = "auto",
var.loq = "auto", tol = "default")</pre>
<h2 class="hasAnchor" id="arguments"><a class="anchor" href="#arguments"></a> Arguments</h2>
- <dl class="dl-horizontal">
- <dt>object</dt>
- <dd>
- A univariate model object of class <code>lm</code> or
+ <table class="ref-arguments">
+ <colgroup><col class="name" /><col class="desc" /></colgroup>
+ <tr>
+ <th>object</th>
+ <td><p>A univariate model object of class <code>lm</code> or
<code><a href='http://www.rdocumentation.org/packages/MASS/topics/rlm'>rlm</a></code>
with model formula <code>y ~ x</code> or <code>y ~ x - 1</code>,
optionally from a weighted regression. If weights are specified
in the model, either <code>w.loq</code> or <code>var.loq</code> have to
- be specified.
- </dd>
- <dt>alpha</dt>
- <dd>
- The error tolerance for the prediction of x values in the calculation.
- </dd>
- <dt>&#8230;</dt>
- <dd>
- Placeholder for further arguments that might be needed by
- future implementations.
- </dd>
- <dt>k</dt>
- <dd>
- The inverse of the maximum relative error tolerated at the
- desired LOQ.
- </dd>
- <dt>n</dt>
- <dd>
- The number of replicate measurements for which the LOQ should be
- specified.
- </dd>
- <dt>w.loq</dt>
- <dd>
- The weight that should be attributed to the LOQ. Defaults
+ be specified.</p></td>
+ </tr>
+ <tr>
+ <th>alpha</th>
+ <td><p>The error tolerance for the prediction of x values in the calculation.</p></td>
+ </tr>
+ <tr>
+ <th>&#8230;</th>
+ <td><p>Placeholder for further arguments that might be needed by
+ future implementations.</p></td>
+ </tr>
+ <tr>
+ <th>k</th>
+ <td><p>The inverse of the maximum relative error tolerated at the
+ desired LOQ.</p></td>
+ </tr>
+ <tr>
+ <th>n</th>
+ <td><p>The number of replicate measurements for which the LOQ should be
+ specified.</p></td>
+ </tr>
+ <tr>
+ <th>w.loq</th>
+ <td><p>The weight that should be attributed to the LOQ. Defaults
to one for unweighted regression, and to the mean of the weights
- for weighted regression. See <code><a href='massart97ex3.html'>massart97ex3</a></code> for
+ for weighted regression. See <code>massart97ex3</code> for
an example how to take advantage of knowledge about the
- variance function.
- </dd>
- <dt>var.loq</dt>
- <dd>
- The approximate variance at the LOQ. The default value is
- calculated from the model.
- </dd>
- <dt>tol</dt>
- <dd>
- The default tolerance for the LOQ on the x scale is the value of the
+ variance function.</p></td>
+ </tr>
+ <tr>
+ <th>var.loq</th>
+ <td><p>The approximate variance at the LOQ. The default value is
+ calculated from the model.</p></td>
+ </tr>
+ <tr>
+ <th>tol</th>
+ <td><p>The default tolerance for the LOQ on the x scale is the value of the
smallest non-zero standard divided by 1000. Can be set to a
- numeric value to override this.
- </dd>
- </dl>
+ numeric value to override this.</p></td>
+ </tr>
+ </table>
<h2 class="hasAnchor" id="value"><a class="anchor" href="#value"></a>Value</h2>
@@ -149,7 +165,7 @@
<h2 class="hasAnchor" id="see-also"><a class="anchor" href="#see-also"></a>See also</h2>
- <p>Examples for <code><a href='din32645.html'>din32645</a></code></p>
+ <p>Examples for <code>din32645</code></p>
<h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>
@@ -195,7 +211,7 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://hadley.github.io/pkgdown/">pkgdown</a>.</p>
+ <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
</div>
</footer>
diff --git a/docs/reference/massart97ex1.html b/docs/reference/massart97ex1.html
index e84c01b..637d524 100644
--- a/docs/reference/massart97ex1.html
+++ b/docs/reference/massart97ex1.html
@@ -18,19 +18,28 @@
<!-- 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">
+<!-- clipboard.js -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
+
+
+<meta property="og:title" content="Calibration data from Massart et al. (1997), example 1 — massart97ex1" />
+<meta property="og:description" content="Sample dataset from p. 175 to test the package." />
+<meta name="twitter:card" content="summary" />
<!-- mathjax -->
-<script src='https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src='https://mathjax.rstudio.com/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>
@@ -76,7 +85,7 @@
<p>Sample dataset from p. 175 to test the package.</p>
- <pre><span class='fu'>data</span>(<span class='no'>massart97ex1</span>)</pre>
+ <pre class="usage"><span class='fu'>data</span>(<span class='no'>massart97ex1</span>)</pre>
<h2 class="hasAnchor" id="format"><a class="anchor" href="#format"></a>Format</h2>
@@ -108,7 +117,7 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://hadley.github.io/pkgdown/">pkgdown</a>.</p>
+ <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
</div>
</footer>
diff --git a/docs/reference/massart97ex3-1.png b/docs/reference/massart97ex3-1.png
new file mode 100644
index 0000000..88668fa
--- /dev/null
+++ b/docs/reference/massart97ex3-1.png
Binary files differ
diff --git a/docs/reference/massart97ex3.html b/docs/reference/massart97ex3.html
index 2946139..d737fc5 100644
--- a/docs/reference/massart97ex3.html
+++ b/docs/reference/massart97ex3.html
@@ -18,19 +18,28 @@
<!-- 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">
+<!-- clipboard.js -->
+<script src="https://cdnjs.cloudflare.com/ajax/libs/clipboard.js/1.7.1/clipboard.min.js" integrity="sha384-cV+rhyOuRHc9Ub/91rihWcGmMmCXDeksTtCihMupQHSsi8GIIRDG0ThDc3HGQFJ3" crossorigin="anonymous"></script>
<!-- pkgdown -->
<link href="../pkgdown.css" rel="stylesheet">
<script src="../jquery.sticky-kit.min.js"></script>
<script src="../pkgdown.js"></script>
+
+
+<meta property="og:title" content="Calibration data from Massart et al. (1997), example 3 — massart97ex3" />
+<meta property="og:description" content="Sample dataset from p. 188 to test the package." />
+<meta name="twitter:card" content="summary" />
<!-- mathjax -->
-<script src='https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML'></script>
+<script src='https://mathjax.rstudio.com/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>
@@ -76,7 +85,7 @@
<p>Sample dataset from p. 188 to test the package.</p>
- <pre><span class='fu'>data</span>(<span class='no'>massart97ex3</span>)</pre>
+ <pre class="usage"><span class='fu'>data</span>(<span class='no'>massart97ex3</span>)</pre>
<h2 class="hasAnchor" id="format"><a class="anchor" href="#format"></a>Format</h2>
@@ -100,9 +109,9 @@
<span class='no'>w</span> <span class='kw'>&lt;-</span> <span class='fu'>round</span>(<span class='fl'>1</span> / (<span class='no'>s</span>^<span class='fl'>2</span>), <span class='kw'>digits</span> <span class='kw'>=</span> <span class='fl'>3</span>)
<span class='no'>weights</span> <span class='kw'>&lt;-</span> <span class='no'>w</span>[<span class='fu'>factor</span>(<span class='no'>x</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'>w</span> <span class='kw'>=</span> <span class='no'>weights</span>)
-<span class='fu'><a href='calplot.html'>calplot</a></span>(<span class='no'>m</span>)</div><div class='output co'>#&gt; <span class='warning'>Warning: Assuming constant prediction variance even though model fit is weighted</span></div><img src='massart97ex3-5.png' alt='' width='540' height='400' /><div class='input'>
+<span class='fu'>calplot</span>(<span class='no'>m</span>)</div><div class='output co'>#&gt; <span class='warning'>Warning: Assuming constant prediction variance even though model fit is weighted</span></div><div class='img'><img src='massart97ex3-1.png' alt='' width='700' height='432.632880098887' /></div><div class='input'>
<span class='co'># The following concords with the book p. 200</span>
-<span class='fu'><a href='inverse.predict.html'>inverse.predict</a></span>(<span class='no'>m</span>, <span class='fl'>15</span>, <span class='kw'>ws</span> <span class='kw'>=</span> <span class='fl'>1.67</span>) <span class='co'># 5.9 +- 2.5</span></div><div class='output co'>#&gt; $Prediction
+<span class='fu'>inverse.predict</span>(<span class='no'>m</span>, <span class='fl'>15</span>, <span class='kw'>ws</span> <span class='kw'>=</span> <span class='fl'>1.67</span>) <span class='co'># 5.9 +- 2.5</span></div><div class='output co'>#&gt; $Prediction
#&gt; [1] 5.865367
#&gt;
#&gt; $`Standard Error`
@@ -113,7 +122,7 @@
#&gt;
#&gt; $`Confidence Limits`
#&gt; [1] 3.387082 8.343652
-#&gt; </div><div class='input'><span class='fu'><a href='inverse.predict.html'>inverse.predict</a></span>(<span class='no'>m</span>, <span class='fl'>90</span>, <span class='kw'>ws</span> <span class='kw'>=</span> <span class='fl'>0.145</span>) <span class='co'># 44.1 +- 7.9</span></div><div class='output co'>#&gt; $Prediction
+#&gt; </div><div class='input'><span class='fu'>inverse.predict</span>(<span class='no'>m</span>, <span class='fl'>90</span>, <span class='kw'>ws</span> <span class='kw'>=</span> <span class='fl'>0.145</span>) <span class='co'># 44.1 +- 7.9</span></div><div class='output co'>#&gt; $Prediction
#&gt; [1] 44.06025
#&gt;
#&gt; $`Standard Error`
@@ -128,7 +137,7 @@
<span class='co'># The LOD is only calculated for models from unweighted regression</span>
<span class='co'># with this version of chemCal</span>
<span class='no'>m0</span> <span class='kw'>&lt;-</span> <span class='fu'>lm</span>(<span class='no'>y</span> ~ <span class='no'>x</span>)
-<span class='fu'><a href='lod.html'>lod</a></span>(<span class='no'>m0</span>)</div><div class='output co'>#&gt; $x
+<span class='fu'>lod</span>(<span class='no'>m0</span>)</div><div class='output co'>#&gt; $x
#&gt; [1] 5.407085
#&gt;
#&gt; $y
@@ -136,7 +145,7 @@
#&gt; 13.63911
#&gt; </div><div class='input'>
<span class='co'># Limit of quantification from unweighted regression</span>
-<span class='fu'><a href='loq.html'>loq</a></span>(<span class='no'>m0</span>)</div><div class='output co'>#&gt; $x
+<span class='fu'>loq</span>(<span class='no'>m0</span>)</div><div class='output co'>#&gt; $x
#&gt; [1] 13.97764
#&gt;
#&gt; $y
@@ -148,15 +157,16 @@
<span class='co'># If we are not using a variance function, we can use the weight from</span>
<span class='co'># the above example as a first approximation (x = 15 is close to our</span>
<span class='co'># loq approx 14 from above).</span>
-<span class='fu'><a href='loq.html'>loq</a></span>(<span class='no'>m</span>, <span class='kw'>w.loq</span> <span class='kw'>=</span> <span class='fl'>1.67</span>)</div><div class='output co'>#&gt; $x
+<span class='fu'>loq</span>(<span class='no'>m</span>, <span class='kw'>w.loq</span> <span class='kw'>=</span> <span class='fl'>1.67</span>)</div><div class='output co'>#&gt; $x
#&gt; [1] 7.346195
#&gt;
#&gt; $y
#&gt; 1
#&gt; 17.90777
-#&gt; </div><div class='input'><span class='co'># The weight for the loq should therefore be derived at x = 7.3 instead</span>
-<span class='co'># of 15, but the graphical procedure of Massart (p. 201) to derive the </span>
-<span class='co'># variances on which the weights are based is quite inaccurate anyway. </span></div></pre>
+#&gt; </div><div class='input'># The weight for the loq should therefore be derived at x = 7.3 instead
+# of 15, but the graphical procedure of Massart (p. 201) to derive the
+# variances on which the weights are based is quite inaccurate anyway.
+</div></pre>
</div>
<div class="col-md-3 hidden-xs hidden-sm" id="sidebar">
<h2>Contents</h2>
@@ -178,7 +188,7 @@
</div>
<div class="pkgdown">
- <p>Site built with <a href="http://hadley.github.io/pkgdown/">pkgdown</a>.</p>
+ <p>Site built with <a href="http://pkgdown.r-lib.org/">pkgdown</a>.</p>
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