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Mass-MetaSite is a new approach for the automatic identification of metabolites from Liquid Chromatography - Mass Spectrometry data, reducing manual analysis from several hours to only a few minutes per compound . The program is able to assign chemical structures to each automatically detected chromatographic peak based on the MS and MS/MS fragmentation pattern of the substrates and metabolites. Validation has been performed using over 400 metabolite incubations in recombinant and/or Human Liver microsomes, yielding a top-ranked prediction success rate of >95%. The same accuracy has been reached in an in-vivo metabolite identification exercise .
From data acquisition to metabolite structure elucidation in 2 minutes.
A revolution in Met ID for Drug Discovery
- Reading of the most common file formats.
- Agilent Q-Tof(*.d): AutoMS and full scan at multiple energies of collision.
- Waters (*.raw): MSe and MSMS (MassLynx needs to be installed).
- Thermo-Fisher (*.RAW): Ion-Trap and Orbitrap Data Dependent Scan, Exactive, Q-Exactive.
- ABSCiex *.wiff file format.
- Bruker (*.d): QTof data dependent scan.
New features in MassMetaSite 3.2.0
- Batch processor: Auto-processing of experiment files
- Multiple process batches
- Improved ping to WebMetabase upload handler
- Process Waters Q-TOF Data Dependent raw files
- Updated Agilent Mass Hunter Data Access Component library
- Updated default GSH fragment and ions
- Optional summing of adduct areas
- Lower memory consumption when generating markush depiction
- Fixed importing of charged structures having heavy atoms
- Fixed mass and ppm of double charge metabolite in xlsx reports
- Added reactions: "Difluoromethylation", nitro reduction and the beta hydroxyl acid oxidation
- Reviewed "Iminium cyanide conjugation" patterns
- Exclusion List for m/z values made available for MS peaks.
- Improved chromatogram peak correlation measurement for a more accurate filtering of the MS spectrum.
- Customizable neutral loss and fragment ion definitions for GSH metabolites detection.
- Added cyanide and methylhydroxylamine trapping.
- Easy activation/deactivation of uncommon reactions.
- Improved discarding of metabolites peaks coming from background noise.
- Importing and exporting of GUI and batch processor settings.
- Processing of Radio files now supported by the batch processor.
- Automatic filtering of unusual metabolites for Markush simplification.
- Typical Glucuronide neutral loss (-176) taken into account for MetId.
- SD File format exporting.
- Activation/Deactivation of double-charged peak search. Improved isotopic pattern checking for double-charged ions detection.
- Better smoothing algorithm for chromatogram peak detection. Smoothing level can now be fine tuned inside the settings.
- Batch processor sample list wizard for direct interaction with webmetabase.
- UltraViolet handling.
- Automatic report system.
- Batch processor: SSL connection for file transfer
- Several new instruments and acquisition modes are supported.
- Adduct formation: GSH trapping peak finding algorithm.
- Direct connection to design tools:
- MetaDesign module available, download pre-computed database fragments here. Uncompress the downloaded files and select them when using the MetaDesign module.
- Automatic peak detection.
- Chromatogram zoom function.
- Addition of metabolic reactions: i.e. ketone reduction, oxidative dehalogenation.
- Filtering options:
- Absolute signal.
- Total number of metabolites.
- Ignore unknowns.
- MetaSite 4.2.0 Site of Metabolism prediction.
- Minor isotope filtering bug fix.
- Support neutral loss and fragment ion detection for double charge GSH adducts.
- Improved noise perception during metabolite peak detection.
- Automatically discard predictions according to its score value.
- Automatically merge MS/MS spectra with different charge states for the parent ion.
- Reviewed "Carbamate hydrolysis" patterns and products.
- Added reactions: "N-Sulphenyl Oxidation", "Desulphoxidation" and "Alkoxy Ipso Substitution".
- Support Bruker Q-TOF autoMSMS acquisitions.
- Handling of multiple charge ions (mass list generation, peak detection, area computation, structural assignment).
- Analysis of peptide data (special import, skip SOM computation, custom fragmentation).
- Explicit filtering by isotope pattern.
- Assignment of metabolite fragments structure by using metabolite spectrum only.
- Reduce number of false positives during GSH detection.
- Fix speed and crash issues when using 3 metabolite generations.
- Proper handling of Xevo G2 spectrum peaks when generating chromatogram peaks.
- Added reactions: "Aliphatic oxidative defluorination", "GSH Conjugation (dearylation)", hydrolysis of primary amides.
- Batchprocessor setting/mode to process data for calibration curves.
- New Batchprocessor tool to create WebMetabase Protocol Instances/Batches on sample list import time.
Please login to see an overview of the Mass-MetaSite capabilities.
-  Enhanced
metabolite identification with MS(E) and a semi-automated software
for structural elucidation.
Bonn B, Leandersson C, Fontaine F, Zamora I. Rapid Commun Mass Spectrom. 2010 Nov 15;24(21):3127-38.
-  High-throughput, fully automated, specific MetID. A revolution for Drug Discovery.
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-  Metabolism of JWH-015, JWH-098, JWH-251, and JWH-307 in silico and in vitro:
a pilot study for the detection of unknown synthetic cannabinoids metabolites.
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-  High-throughput, computer assisted, specific MetID. A revolution for drug discovery.
Ismael Zamora, Fabien Fontaine, Blanca Serra, Guillem Plasencia. Drug Discovery Today: Technologies, 2013 Spring Issue;10(1):e199–e205.
-  Software automation tools for increased throughput metabolic soft-spot identification in early drug discovery.
Veronica Zelesky, Richard Schneider1, John Janiszewski1, Ismael Zamora, James Ferguson & Matthew Troutman. Bioanalysis, 5(10):1165-1179.
-  Update on hydrocodone metabolites in rats and dogs aided with a semi-automatic software for metabolite
Austin C. Li, James P. Chovan, Erya Yu, and Ismael Zamora. Xenobiotica, April 2013;43(4):390-398
-  Enhanced metabolite identification with MSE and a semi-automated software for structural elucidation.
Britta Bonn1, Carina Leandersson, Fabien Fontaine, Ismael Zamora. Rapid Communications in Mass Spectrometry , 15 November 2010;24(21):3127–3138.
-  Post-acquisition analysis of untargeted accurate mass quadrupole time-of-flight MS(E)
data for multiple collision-induced neutral losses and fragment ions of glutathione conjugates.
Brink A, Fontaine F, Marschmann M, Steinhuber B, Cece EN, Zamora I, Pähler A. Rapid Commun Mass Spectrom. 2014 Dec 30;28(24):2695-703