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-rw-r--r--branches/0.1/chemCal/ChangeLog14
-rw-r--r--branches/0.1/chemCal/DESCRIPTION2
-rw-r--r--branches/0.1/chemCal/R/loq.R11
-rw-r--r--branches/0.1/chemCal/man/lod.Rd4
-rw-r--r--branches/0.1/chemCal/man/loq.Rd7
-rw-r--r--branches/0.1/chemCal/tests/din32645.Rout.save2
-rw-r--r--branches/0.1/chemCal/tests/massart97.Rout.save12
7 files changed, 29 insertions, 23 deletions
diff --git a/branches/0.1/chemCal/ChangeLog b/branches/0.1/chemCal/ChangeLog
index 852b753..c258c26 100644
--- a/branches/0.1/chemCal/ChangeLog
+++ b/branches/0.1/chemCal/ChangeLog
@@ -1,11 +1,11 @@
-2014-04-24 Johannes Ranke <jranke@uni-bremen.de> for chemCal (0.1-32)
+2014-04-24 Johannes Ranke <jranke@uni-bremen.de> for chemCal (0.1-33)
- * Bugfix in lod(): In the case of small absolute x values (e.g. on the order
- of 1e-4 and smaller), the lod calculated using the default method could
- produce inaccurate results as the default tolerance that was used in the
- internal call to optimize is inappropriate in such cases. Now a reasonable
- default is used which can be overriden by the user. Thanks to Jérôme
- Ambroise for reporting the bug.
+ * Bugfix in lod() and loq(): In the case of small absolute x values (e.g. on
+ the order of 1e-4 and smaller), the lod or loq calculated using the default
+ method could produce inaccurate results as the default tolerance that was
+ used in the internal call to optimize is inappropriate in such cases. Now a
+ reasonable default is used which can be overriden by the user. Thanks to
+ Jérôme Ambroise for reporting the bug.
Changes performed in earlier versions are documented in the subversion log
files found at http://kriemhild.uft.uni-bremen.de/viewcvs/?root=chemCal
diff --git a/branches/0.1/chemCal/DESCRIPTION b/branches/0.1/chemCal/DESCRIPTION
index 900c92a..13d5bc6 100644
--- a/branches/0.1/chemCal/DESCRIPTION
+++ b/branches/0.1/chemCal/DESCRIPTION
@@ -1,5 +1,5 @@
Package: chemCal
-Version: 0.1-32
+Version: 0.1-33
Date: 2014-04-24
Title: Calibration functions for analytical chemistry
Author: Johannes Ranke <jranke@uni-bremen.de>
diff --git a/branches/0.1/chemCal/R/loq.R b/branches/0.1/chemCal/R/loq.R
index 5776096..f832265 100644
--- a/branches/0.1/chemCal/R/loq.R
+++ b/branches/0.1/chemCal/R/loq.R
@@ -1,17 +1,17 @@
loq <- function(object, ..., alpha = 0.05, k = 3, n = 1, w.loq = "auto",
- var.loq = "auto")
+ var.loq = "auto", tol = "default")
{
UseMethod("loq")
}
loq.default <- function(object, ..., alpha = 0.05, k = 3, n = 1, w.loq = "auto",
- var.loq = "auto")
+ var.loq = "auto", tol = "default")
{
stop("loq is only implemented for univariate lm objects.")
}
loq.lm <- function(object, ..., alpha = 0.05, k = 3, n = 1, w.loq = "auto",
- var.loq = "auto")
+ var.loq = "auto", tol = "default")
{
if (length(object$weights) > 0 && var.loq == "auto" && w.loq == "auto") {
stop(paste("If you are using a model from weighted regression,",
@@ -20,6 +20,7 @@ loq.lm <- function(object, ..., alpha = 0.05, k = 3, n = 1, w.loq = "auto",
"limit of quantification"))
}
xname <- names(object$model)[[2]]
+ xvalues <- object$model[[2]]
yname <- names(object$model)[[1]]
f <- function(x) {
newdata <- data.frame(x = x)
@@ -29,8 +30,8 @@ loq.lm <- function(object, ..., alpha = 0.05, k = 3, n = 1, w.loq = "auto",
var.s = var.loq, alpha = alpha)
(p[["Prediction"]] - k * p[["Confidence"]])^2
}
- tmp <- optimize(f,interval=c(0,max(object$model[[2]])))
- loq.x <- tmp$minimum
+ if (tol == "default") tol = min(xvalues[xvalues !=0]) / 1000
+ loq.x <- optimize(f, interval = c(0, max(xvalues) * 10), tol = tol)$minimum
newdata <- data.frame(x = loq.x)
names(newdata) <- xname
loq.y <- predict(object, newdata)
diff --git a/branches/0.1/chemCal/man/lod.Rd b/branches/0.1/chemCal/man/lod.Rd
index 918e820..04aac1f 100644
--- a/branches/0.1/chemCal/man/lod.Rd
+++ b/branches/0.1/chemCal/man/lod.Rd
@@ -33,8 +33,8 @@
}
\item{tol}{
When the \dQuote{default} 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.
+ 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.
}
}
\value{
diff --git a/branches/0.1/chemCal/man/loq.Rd b/branches/0.1/chemCal/man/loq.Rd
index 7541e77..082cf34 100644
--- a/branches/0.1/chemCal/man/loq.Rd
+++ b/branches/0.1/chemCal/man/loq.Rd
@@ -6,7 +6,7 @@
\title{Estimate a limit of quantification (LOQ)}
\usage{
loq(object, \dots, alpha = 0.05, k = 3, n = 1, w.loq = "auto",
- var.loq = "auto")
+ var.loq = "auto", tol = "default")
}
\arguments{
\item{object}{
@@ -43,6 +43,11 @@
The approximate variance at the LOQ. The default value is
calculated from the model.
}
+ \item{tol}{
+ 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.
+ }
}
\value{
The estimated limit of quantification for a model used for calibration.
diff --git a/branches/0.1/chemCal/tests/din32645.Rout.save b/branches/0.1/chemCal/tests/din32645.Rout.save
index d7c6102..7c9e55d 100644
--- a/branches/0.1/chemCal/tests/din32645.Rout.save
+++ b/branches/0.1/chemCal/tests/din32645.Rout.save
@@ -45,4 +45,4 @@ $y
>
> proc.time()
user system elapsed
- 0.454 0.286 0.341
+ 0.472 0.302 0.354
diff --git a/branches/0.1/chemCal/tests/massart97.Rout.save b/branches/0.1/chemCal/tests/massart97.Rout.save
index f00ae97..ce99c30 100644
--- a/branches/0.1/chemCal/tests/massart97.Rout.save
+++ b/branches/0.1/chemCal/tests/massart97.Rout.save
@@ -108,21 +108,21 @@ $y
>
> loq(m0)
$x
-[1] 13.97767
+[1] 13.97764
$y
- 1
-30.62355
+ 1
+30.6235
> loq(m, w.loq = 1.67)
$x
-[1] 7.346231
+[1] 7.346195
$y
1
-17.90784
+17.90777
>
> proc.time()
user system elapsed
- 0.516 0.344 0.412
+ 0.529 0.327 0.443

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