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MassLib's Libraries
MassLib is based on libraries (or lists of libraries) as a database. Dealing with large databases has some tricky implications and here is how MassLib handles them:
  • Large databases contain not enough entries; no similar spectra to an unknown do exist: 

  • MassLib does similarity fragment searches and offers a neutral loss search as well. Similar structures are found even if no similar spectra are present as long as similar structures are present. The combination of fragment and neutral loss search highly increases the efficiency of combining useful structure proposals.
  • Large databases suffer from quality problems; too many entries blur the results: 

  • MassLib handles this type of problem with ease. Duplicates get normally put at the end of hitlists in order to assure various valuable entries be shown on the first page of the hitlist normally looked at in the form of spectra and structures. Poor quality spectra get rarely found due to SISCOMís unique algorithms. However poor spectra are still very useful with MassLib if structures were searched. And this is exactly what is done with MassLib in structure elucidation work. MassLib uses existing libraries better as the user gets the best suited (not mandatorially the visually most similar) spectra back from the libraries. 
  • Large databases contain so many entries that the information wanted gets lost in an overwhelming amount of similar spectra: 

  • Rarely a real problem this condition is easily detected: many similar spectra show up. This general database problem is one reason small specific user libraries are the real best (another one is the obvious fact that the large databases do not contain the right spectra; see above). 
    MassLib searches are so specific that this effect is less frequently encountered than expected.
As a conclusion it is obvious that user libraries contain the highest value for a given purpose, however at least one large database is required for the case of real unknowns (not structurally related to the field of work). MassLib allows a very large number of libraries. Every user (MassLib/PC is strictly a single seat license!) defines his own set of library search lists he wants to use for a given purpose. MassLib libraries contain either nominalized or non-nominalized data. The user's comments are searchably stored in INFO-fields and those (including the searchable name) are predefinable so that they get automatically filled in with data originating from the mass spectrometer upon storing a new spectrum away. The MassLib/PC base package allows 500 user library entries together with an unlimited amount of purchased library spectra.
MassLib libraries are very fast (not relational!) and require hence periodical updating. A matter of seconds for small libraries.

MassLib offers a large choice of large commercial libraries and very valuable speciality libraries: 

    WILEY Registry 10th Ed. 2013719,000 spectra
    NIST14 Library276,000 spectra
    NIST14 MS/MS Library234,000 spectra
    Organic Compounds Library 200437,000 spectra
    Muelheim Library 200618,900 spectra
    Designer Drugs Library 201419,000 spectra
    Drugs & Poisons Library 20118,500 spectra
    LC-MSn Drugs & Poisons Library 201410,000 spectra
    Physiological Substances Library 20114,100 spectra
    Geochemical Library 20031,100 spectra
    Pesticides Library 20091,200 spectra
    Pesticides with Ret.Ind. Library 2011900 spectra
    FAMEs Library 2011240 spectra
    Flavors and Fragrances Library 20113,000 spectra
    Volatiles in Food Library 20031,600 spectra
For a complete list of libraries available please contact us.
 
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