close

Showing 8 of total 8 results (show query)

bioc

IPO:Automated Optimization of XCMS Data Processing parameters

The outcome of XCMS data processing strongly depends on the parameter settings. IPO (`Isotopologue Parameter Optimization`) is a parameter optimization tool that is applicable for different kinds of samples and liquid chromatography coupled to high resolution mass spectrometry devices, fast and free of labeling steps. IPO uses natural, stable 13C isotopes to calculate a peak picking score. Retention time correction is optimized by minimizing the relative retention time differences within features and grouping parameters are optimized by maximizing the number of features showing exactly one peak from each injection of a pooled sample. The different parameter settings are achieved by design of experiment. The resulting scores are evaluated using response surface models.

Maintained by Thomas Lieb. Last updated 5 months ago.

immunooncologymetabolomicsmassspectrometry

34 stars 8.14 score 41 scripts

rickhelmus

patRoon:Workflows for Mass-Spectrometry Based Non-Target Analysis

Provides an easy-to-use interface to a mass spectrometry based non-target analysis workflow. Various (open-source) tools are combined which provide algorithms for extraction and grouping of features, extraction of MS and MS/MS data, automatic formula and compound annotation and grouping related features to components. In addition, various tools are provided for e.g. data preparation and cleanup, plotting results and automatic reporting.

Maintained by Rick Helmus. Last updated 11 days ago.

mass-spectrometrynon-targetcppopenjdk

65 stars 6.24 score 43 scripts

dsy109

HoRM:Supplemental Functions and Datasets for "Handbook of Regression Methods"

Supplement for the book "Handbook of Regression Methods" by D. S. Young. Some datasets used in the book are included and documented. Wrapper functions are included that simplify the examples in the textbook, such as code for constructing a regressogram and expanding ANOVA tables to reflect the total sum of squares.

Maintained by Derek S. Young. Last updated 10 months ago.

regression-analysisregression-modelsshiny-apps

3.56 score 73 scripts

ugroempi

DoE.wrapper:Wrapper Package for Design of Experiments Functionality

Various kinds of designs for (industrial) experiments can be created. The package uses, and sometimes enhances, design generation routines from other packages. So far, response surface designs from package 'rsm', Latin hypercube samples from packages 'lhs' and 'DiceDesign', and D-optimal designs from package 'AlgDesign' have been implemented.

Maintained by Ulrike Groemping. Last updated 2 years ago.

2.45 score 27 scripts 2 dependents

cran

MethodOpt:Advanced Method Optimization for Spectra-Generating Sampling and Analysis Instrumentation

A graphical user interface to apply an advanced method optimization algorithm to various sampling and analysis instruments. This includes generating experimental designs, uploading and viewing data, and performing various analyses to determine the optimal method. Details of the techniques used in this package are published in Gamble, Granger, & Mannion (2024) <doi:10.1021/acs.analchem.3c05763>.

Maintained by Stephanie Gamble. Last updated 6 months ago.

2.00 score

exd13

OptimaRegion:Confidence Regions for Optima of Response Surfaces

Computes confidence regions on the location of response surface optima. Response surface models can be up to cubic polynomial models in up to 5 controllable factors, or Thin Plate Spline models in 2 controllable factors.

Maintained by Enrique del Castillo. Last updated 2 years ago.

1.70 score 6 scripts

ugroempi

RcmdrPlugin.DoE:R Commander Plugin for (Industrial) Design of Experiments

Provides a platform-independent GUI for design of experiments. The package is implemented as a plugin to the R-Commander, which is a more general graphical user interface for statistics in R based on tcl/tk. DoE functionality can be accessed through the menu Design that is added to the R-Commander menus.

Maintained by Ulrike Groemping. Last updated 5 months ago.

3 stars 1.70 score 3 scripts

cran

rsurface:Design of Rotatable Central Composite Experiments and Response Surface Analysis

Produces tables with the level of replication (number of replicates) and the experimental uncoded values of the quantitative factors to be used for rotatable Central Composite Design (CCD) experimentation and a 2-D contour plot of the corresponding variance of the predicted response according to Mead et al. (2012) <doi:10.1017/CBO9781139020879> design_ccd(), and analyzes CCD data with response surface methodology ccd_analysis(). A rotatable CCD provides values of the variance of the predicted response that are concentrically distributed around the average treatment combination used in the experimentation, which with uniform precision (implied by the use of several replicates at the average treatment combination) improves greatly the search and finding of an optimum response. These properties of a rotatable CCD represent undeniable advantages over the classical factorial design, as discussed by Panneton et al. (1999) <doi:10.13031/2013.13267> and Mead et al. (2012) <doi:10.1017/CBO9781139020879.018> among others.

Maintained by Timothy Schwinghamer. Last updated 7 years ago.

1.00 score

: