Identification and Prediction Tools
Several tools for compound identification and prediction are avaialable.
Tools for Identification in Mass Spectrometry
|MetFusion||A tool that integrates compound identification strategies.|
|MetFrag||A tool for computer assisted identification of metabolite mass spectra using in silico fragmentation.|
|MyCompoundID||A web-based resource for identification of compounds of interest based on chemical properties of a molecule, such as accurate mass and fragment ion spectral pattern generated by mass spectrometry.|
Tools for Identification in NMR
|Bayesil||Bayesil is the first fully automated, publicly accessible web system that provides quantitative NMR spectral profiling using 1D 1H NMR spectra collected on standard instruments (i.e. either Agilent/Varian or Bruker) of ultra-filtered plasma, serum or cerebrospinal fluid (other biofluids will be added soon) at several different frequencies. Users can also select the Custom button to personalize the list of metabolites to quantify from the list available. The NMR spectra must be collected in a standardized method (see How To Collect NMR Spectra for Bayesil) for Bayesil to perform optimally.|
Bayesil first performs all spectral processing steps, including Fourier transformation, phasing, solvent filtering, chemical shift referencing, baseline correction and reference line shape convolution automatically. It then deconvolutes the resulting NMR spectrum using a reference spectral library, which contains the signatures of more than 60 metabolites (see here for a list). This deconvolution process determines both the identity and quantity of the compounds in the biofluid mixture. Extensive testing shows that Bayesil meets or exceeds the performance of highly trained human experts.
|CFM-ID||CFM-ID is a server that uses Competitive Fragmentation Modeling to identify metabolites in spectra generated by ESI-MS/MS. Competitive Fragmentation Modeling produces a probabilistic generative model for the MS/MS fragmentation process and uses machine learning techniques to adapt the model parameters from data. CFM-ID predicts spectra and peak assignments, as well as compound identification.|
|LipidBlast||LipidBlast is a computer-generated MS/MS database that can be used to annotate and identify lipids in plants, bacteria, algae, animals, humans, and viruses. LipidBlast is searchable by both low-resolution and high-resolution instruments.|
|Meteor Nexus||Meteor Nexus is a software program that predicts metabolites from input structures using lipophilicity, structural features, and transformation likelihoods. Meteor Nexus displays results graphically and contains extensive supporting data, such as biotransformation details and structure-activity relationships.|
|Retentionprediction.org||Retentionprediction.org is home both the HPLC Retention Predictor and GC Retention Predictor.|
|PredRet||PredRet is a user-driven database of compound retention times. The purpose is to be able to predict the retention time (RT) of a compound in one (your!) chromatographic system if it has been experimentally determined in another chromatographic system by someone, somewhere in the world.|