SmileMS

 

LC-MSMS software for small molecule identification with confidence

Reliable-Intuitive-Versatile

 

flowchart of SmileMS operations 


Overview

Mass spectrometry is a recognized powerful analytical technique used to screen and identify a wide range of chemical compounds. It is used routinely in many laboratories in fields such as Laboratory Medicine, Forensic Toxicology, Doping Control, Food Testing, and Metabolomics research. The rapid introduction of LC-MS and LC-MSMS provides access to an extended range of molecules, complementing the well-established GC-MS methods. Current identification methods for both targeted and unknown screening increasingly rely on MSMS spectra library searches. A number of challenges are however still to be addressed:
  • Fragmentation spectra of a given compound can vary a lot depending on the selected instrument and acquisition method.
  • Currently available MSMS spectral libraries only cover a subset of these experimental conditions for the available molecules.
  • Algorithms offered in dedicated software solutions originate from the GC-MS development and do not show appropriate performances for LC-MSMS data.
  • In routine applications, there is a need for a robust, easy-to-use, MS vendor-independent and integrated solution for rapid screening of large sets of molecules with confidence.
SmileMS meets these needs and proposes a unique LC-MSMS library search solution.
SmileMS software is designed to identify analytes from MS spectra of fragmented molecules via a spectral library search approach. It can be used both for targeted and untargeted screening methods.
  • The intuitive interface makes SmileMS appropriate for routine applications and allows experts to evaluate the results in detail.
  • Results are delivered in aggregated lists of identified analytes, supported with chromatogram and annotated spectra.
  • A robust and innovative algorithm allows for confident identification of molecules across different instrumental architectures and acquisition methods.
  • The software can handle MSMS and MSn data from a wide range of LC-MSMS vendors and takes advantage of accurate mass MSMS.
  • Different spectral libraries can be uploaded and queried simultaneously or separately, e.g. from NIST, AB SCIEX, Wiley-VCH, etc., as well as privately created libraries.
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Key Features

  • Outstanding compound identification with highest levels of confidence 
  • Easy to use and intuitive interface 
  • Two-step workflow designed for routine technicians
  • Interactive result review for in-depth analysis
  • Filters for identification of metabolites and other unknown compounds
  • Compatible with LC-MSMS instruments from major vendors (AB Sciex, Agilent, Bruker, Thermo, Waters)  
  • Library search against multiple LC-MSMS libraries, provided by NIST, AB Sciex, Wiley, as well as home made libraries 

Advanced Functionalities

  • Take advantage of accurate mass MSMS from high resolution instruments, e.g. QqTOF, FT, etc. 
  • Efficient spectra library management (edition, visualization, sharing, etc.)
  • Analysis workspace for organization of results and analyses
  • Login system and user rights for enhanced traceability and privileges
  • Automation with “SmileMS submission module” for greater productivity with Bruker and Thermo instruments

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click for demo movie


FREE! Molecule Computational Toolkit
A utility toolkit provided by
the SmileMS R&D team