Perform Weighted Linear Regression for Calibration Curve.
Welcome to CCWeights
Calibration curves are used to understand the instrumental response to an analyte and predict the concentration in an unknown sample. A well-established and interpreted calibration curve is essential for any analytical methodology.
CCweights is a web-based tool (also an R package), which provides automated and efficient data analysis workflow to evaluate and select the best weighting factor for linear calibration curve and quantify targeted analytes accordingly.
CCWeights can be applied for any analytical assays, in which linear calibration curves are used for quantification. For instance, Ultraviolet-visible spectroscopy- and liquid/gas chromatography mass spectrometry-based quantitative studies.
Installation
- stable version
install.packages("CCWeights")
- development version
require(devtools)
install_github("YonghuiDong/CCWeights")
Note: you need to install R package bs4Dash
version <= 0.50 in order to run CCWeights shiny app locally. Please refer to section Known Issues for more details.
Workflow
Below is an overview of CCWeights workflow:
Figure 1. Schematic workflow of CCWeights
Data Preparation:
Data must contain at least two columns, one is
Concentration
, and another one isResponse
. In case you have more than one compound in your sample, you need to have a third column calledCompound
. If internal standards are used (e.g., stable isotope labeled internal standards), please include another column namedIS
, with the corresponding response value filled in the cell.Use
unknown
for compounds withConcentrations
to be determined in samples.Data with known
Concentration
will be regarded as calibration standards for calibration curve construction and evaluation.Data with
unknown
concentration will be regarded as unknown samples, and theConcentration
will be predicted.You can refer to the example data in the Upload Data tab or Figure 2 for the data format.
You can also download the templates here to prepare your data accordingly.
Figure 2. Data format requirement
- Once data file is successfully uploaded, you can perform data analysis following the steps shown in Figure 1.
Known Issues
Due to substantial breaking changes in the API of R package bs4Dash
, CCWeights, built with bs4Dash (version <= 0.5.0), is not compatible with v2.0.0. Therefore, users need to install the old version in order to run the shiny App of CCWeights locally.
There are two simple ways to install the old version of bs4Dash
:
1. Using devtools to install the older package version
require(devtools)
install_version("bs4Dash", version = "0.5.0", repos = "http://cran.us.r-project.org")
2. Installing an older package from source
You can download the old version (e.g., v0.5.0) here, and install it manually.
Citation
If you find CCWeights
useful, please consider citing our publication :smiley::
- CCWeights: An R package and web application for automated evaluation and selection of weighting factors for accurate quantification using linear calibration curve.