Provides a user-friendly, web-based analytical pipeline for high-throughput metabolomics studies. In particular, MetaboAnalyst aims to offer a variety of commonly used procedures for metabolomic data processing, normalization, multivariate statistical analysis, as well as data annotation. The current implementation focuses on exploratory statistical analysis, functional interpretation, and advanced statistics for translational metabolomics studies.
Allows Nuclear Magnetic Resonance (NMR) spectroscopy data analysis. Speaq enables raw spectra alignment and quantitation but also an analysis based on features whereby the spectra are converted to peaks which are then grouped and turned into features. The underlying core paradigm is to efficiently summarize spectra with little user interaction, high speed and most importantly little loss of information whilst greatly reducing the dimensions of the data. The package can be combined with existing tools to improve performance.
Assists users nuclear magnetic resonance (NMR)-based metabonomics or metabolomics spectral processing and data analysis. Automics is a highly integrated platform that was developed to aid researchers for processing high dimensional NMR spectroscopic data. In addition, features such as data organization, data preprocessing and a wide range of data investigation techniques for multivariate data analysis, classification and regression have been implemented.
Provides guidelines for the whole process of metabolomic data interpretation, from data pre-processing, to dataset exploration and visualization, to identification of potentially interesting metabolites.
Assists users for the chemometric analysis of nuclear magnetic resonance (NMR), infrared (IR) or Raman spectroscopy data. ChemoSpec is an R package that includes modules to plot and inspect spectra, peak alignment, hierarchical cluster analysis (HCA), principal components analysis (PCA) and model-based clustering. This method was designed with metabolomics data sets in mind.
Facilitates Nuclear Magnetic Resonance (NMR) data processing by providing automated algorithms for processing series of spectra in a reproducible fashion. MetaboLab provides an intuitive software for metabolomics data processing and analysis. Specific metabolites in small regions of interest, where signals can be picked, can be displayed. A spectral library derived from publicly available databases facilitates the analysis of two-dimensional spectra. Mechanisms to account for overlapping signals by highlighting neighboring and ambiguous assignments are also included.