MWINFO LOGO  EXAMPLE OF MWINFO INPUT AND RESULTS FOR CAFFEINE
 

 

 

METHOD


 

 

ADVANTAGES

 

 

 

INFORMATION REQUIRED

 

 

 

 

INFORMATION GIVEN

 

 

 

 

EXAMPLE

 

 

 

 

 

 

 

 

 

 

 

 

MASS INTENSITIES REQUIRED FOR CLASSIFICATION

 

HIGHEST MASS WITH 1 AND 5% INTENSITY

 

RESULTS


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AN EMPIRICAL EXPERT SYSTEM BASED ON PATTERN    RECOGNITION TECHNIQUES

 

 

  • DOES NOT REQUIRE ENTIRE MASS SPECTRUM
  • GIVES ACCURATE LIMITS EVEN FOR UNKNOWN CLASS
  • WORKS WITH SIMPLE MIXTURES GIVING MW OF COMPONENT WITH HIGHEST MOLECULAR WEIGHT

 

  • INTENSITY OF CERTAIN MASSES TO DETERMINE CHEMICAL CLASS
  • LARGEST MASS PEAK WITH INTENSITY AT LEAST 1% OF BASE PEAK  (HIMAX1)
  • LARGEST MASS PEAK WITH INTENSITY AT LEAST 5% OF BASE PEAK (MAXMASS)

 

 

  • CHEMICAL CLASS FROM SIX POSSIBLE CLASSES
  • ESTIMATED MOLECULAR WEIGHT
  • RIGOROUS UPPER LIMIT TO MOLECULAR WEIGHT
  • RIGOROUS LOWER LIMIT TO MOLECULAR WEIGHT                                 

    

      

                             CAFFEINE    MW  194 DALTONS

   

 

41, 42, 63, 107, 122 DALTONS

 

 

  • 195 DALTONS

 

 SYSTEM :  THE CLASS OF THIS COMPOUND IS UNKNOWN   (NOT ONE OF THE FIVE  CLASSES), BUT ITS ESTIMATED MOLECULAR WEIGHT IS 195 DALTONS.   THE UPPER AND LOWER LIMITS  ARE 295 AND 190 DALTONS.

   

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