About mzCloud

What Is mzCloud?

  • mzCloud represents a key conceptual shift towards a modern mass spectral database
  • A scientifically solid and computationally robust platform for the identification of small molecules using tandem mass spectrometry
  • It comprises curated databases of high and low resolution MSn spectra acquired under a number of experimental conditions which address the spectra reproducibility problem
  • A freely searchable collection of spectra, spectral trees, structures, fragments, precursor ions, chromatographic data and compound related references
  • A web-based interface providing a number of search, visualization and data processing tools
  • A Cloud solution allowing registered users to create individual, public or private spectral libraries (in the future)
  • An open, collaborative effort of dedicated research and industrial partners aiming to establish a comprehensive library of high quality spectral trees

Where Could Traditional Methods Improve?

  • In peer reviewed journals, the identification bottleneck has been repeatedly solved, even in an automated manner. In reality, we observe 1,000s of components in a typical LC/MS run, but we only know the identities of 100s
  • Inherent problems with structure elucidation prohibit a fully automated identification of compounds
  • Identification cannot be solved simply by elaborate frameworks, protocols, formats ...
  • There is a growing concern about the true identity of compounds claimed to be positively identified, especially in multi-disciplinary fields where mass spectrometry is used as just a tool without a deep understanding of the fundamentals
  • Existing mass spectral databases contain virtually the same compounds
  • Low resolution scoring algorithms are often used for high resolution mass spectra
  • The scientific and industrial community is confronted with an avalanche of questionable "modular" computational methods that ignore the basic mass spectrometric principles and which can hardly lead to correct results
  • An important fact often neglected is that identification is tightly coupled with instrumentation
  • Because of the immense structural diversity of small molecules, a single molecular formula may represent tens of thousands of possible chemically relevant structures, so a molecular formula estimate cannot be regarded as a compound identification nor as a peak annotation

What Makes mzCloud a Better Tool?

mzCloud tries to address the identification bottleneck by considering all mass spectrometrically relevant aspects, by looking at a number of experimental and computational details and, in some cases, allowing the identification of unknowns even if they are not present in the library. Please see the full list of mzCloud features.