MassLib searches additional informations,

alone and in combinations hereof, namely:  Single fragment masses with a window of acceptable abundance for each  Structural descriptors  Parts of chemical formulas  A range of molecular weights A modulo selection of molecular weights (to get homologues or various degrees of substitution) Parts of chemical names  Parts of synonyms (as far as available in the libraries)  Parts of INFO field entries in libraries  Retention indices

MassLib is built in full awareness that a single search aspect (such as the identity of a spectrum) is unsufficient to reflect the complex reality (background, partial and full coelutions, weak intensity of important compounds, almost identity of spectra of chemicals with different structure, unknowns with no reference spectrum in the libraries). A search hitlist is a one dimensional arrangement. The real search problems are multidimensional. A variety of hitlists, provided they result from sufficiently independent search procedures, are more promising to contain valid information in the combined first ranks of the respective onedimensional hitlists. And the bigger the general purpose database is, the higher is the probability to find some at least partial structurally related stuff in it...

 

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