MassSpecWavelet - Peak Detection for Mass Spectrometry data using wavelet-based algorithms
Peak Detection in Mass Spectrometry data is one of the important preprocessing steps. The performance of peak detection affects subsequent processes, including protein identification, profile alignment and biomarker identification. Using Continuous Wavelet Transform (CWT), this package provides a reliable algorithm for peak detection that does not require any type of smoothing or previous baseline correction method, providing more consistent results for different spectra. See <doi:10.1093/bioinformatics/btl355} for further details.
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immunooncologymassspectrometryproteomicspeakdetection
9.20 score 11 stars 21 dependents 48 scriptsMassSpecWavelet - Peak Detection for Mass Spectrometry data using wavelet-based algorithms
Peak Detection in Mass Spectrometry data is one of the important preprocessing steps. The performance of peak detection affects subsequent processes, including protein identification, profile alignment and biomarker identification. Using Continuous Wavelet Transform (CWT), this package provides a reliable algorithm for peak detection that does not require any type of smoothing or previous baseline correction method, providing more consistent results for different spectra. See <doi:10.1093/bioinformatics/btl355} for further details.
Last updated
immunooncologymassspectrometryproteomicspeakdetection
8.19 score 11 stars 21 dependents 47 scriptsAlpsNMR - Automated spectraL Processing System for NMR
Reads Bruker NMR data directories both zipped and unzipped. It provides automated and efficient signal processing for untargeted NMR metabolomics. It is able to interpolate the samples, detect outliers, exclude regions, normalize, detect peaks, align the spectra, integrate peaks, manage metadata and visualize the spectra. After spectra proccessing, it can apply multivariate analysis on extracted data. Efficient plotting with 1-D data is also available. Basic reading of 1D ACD/Labs exported JDX samples is also available.
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softwarepreprocessingvisualizationclassificationcheminformaticsmetabolomicsdataimport
7.50 score 17 stars 1 dependents 13 scriptsAlpsNMR - Automated spectraL Processing System for NMR
Reads Bruker NMR data directories both zipped and unzipped. It provides automated and efficient signal processing for untargeted NMR metabolomics. It is able to interpolate the samples, detect outliers, exclude regions, normalize, detect peaks, align the spectra, integrate peaks, manage metadata and visualize the spectra. After spectra proccessing, it can apply multivariate analysis on extracted data. Efficient plotting with 1-D data is also available. Basic reading of 1D ACD/Labs exported JDX samples is also available.
Last updated
softwarepreprocessingvisualizationclassificationcheminformaticsmetabolomicsdataimport
7.17 score 17 stars 1 dependents 12 scriptscondformat - Conditional Formatting in Data Frames
Apply and visualize conditional formatting to data frames in R. It renders a data frame with cells formatted according to criteria defined by rules, using a tidy evaluation syntax. The table is printed either opening a web browser or within the 'RStudio' viewer if available. The conditional formatting rules allow to highlight cells matching a condition or add a gradient background to a given column. This package supports both 'HTML' and 'LaTeX' outputs in 'knitr' reports, and exporting to an 'xlsx' file.
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formattinghtmllatextablevisualisation
6.64 score 25 stars 1 dependents 116 scripts 749 downloads
GCIMS - Pre-processing for GC-IMS data
A package for the analysis of ion mobility spectrometry (IMS) measurements, as well as samples from multicapillary columns coupled with IMS (MCC-IMS) and gas chromatography coupled to ion mobility spectrometry (GC-IMS). The package provides a complete workflow for the analysis, importing the data, preprocessing the spectra as well as classification and regression techniques for the modelling of the spectra. The package also includes visualization helpers, to represent topographic plots, extracted and total ion chromatograms and IMS spectra.
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softwarepreprocessingvisualizationclassificationcheminformaticsmetabolomicsdataimport
5.47 score 4 stars 71 scriptsChemometricsWithR - Chemometrics with R - Multivariate Data Analysis in the Natural Sciences and Life Sciences (2nd Edition)
Functions and scripts used in the book "Chemometrics with R - Multivariate Data Analysis in the Natural Sciences and Life Sciences", 2nd edition, by Ron Wehrens, Springer (2019).
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3.21 score 18 stars 18 scripts 41 downloads