Clustering/Classification software tools | NMR-based metabolomics data analysis
Cluster analysis represents another unsupervised multivariate technique suitable for the analysis of metabolomics data with self-organizing map (SOM), hierarchical cluster analysis (HCA) and k-means clustering being the most prominent representatives. In general, clustering methods group and visualize samples according to intrinsic similarities in their measurements, irrespective of sample groupings.
Provides a web-based analytical pipeline for high-throughput metabolomics studies. 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. This tool is also available as desktop version.
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.
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.
Identifies metabolites from untargeted liquid chromatography-mass spectrometry (LC-MS) raw files using spectral libraries. Scaffold Elements is a molecule identification platform for small molecule mass spectrometry experiments. The software enables visualization of complex experiments and tracking of quantitative changes. It supports several vendor instruments such as Agilent or Bruker and allows users to search multiple spectral libraries, such as METLIN or NIST. A free viewer is also available for sharing data.
Enables processing and analysis of nuclear magnetic resonance (NMR) metabolomics data. KIMBLE is a platform consisting of a NMR metabolomics workflow built in the KNIME workflow management system that handles both targeted and untargeted metabolomics. The software provides all the steps for processing and transforming raw NMR time domain data into a metabolomics dataset. The platform is installed in a VirtualBox virtual machine.