Ionization polarity prediction of compounds for efficient...

Details Ionization polarity prediction of compounds for efficient... Ionization polarity prediction of compounds for efficient...

G - Physics

01

N

G01N 27/48 (2006.01) G01N 27/62 (2006.01) G01N 33/94 (2006.01) G06F 19/00 (2006.01) H01J 49/04 (2006.01)

Patent

CA 2353200

A method for segregating compounds by ionization polarity for use in polarity sensitive analysis thereof comprising the steps of: a) selecting a data base of a statistically significant group of compounds and determining the polarization, positive or negative, at which each of said compounds is ionized; b) structurally analyzing the individual compounds to determine structural characteristics common to a majority of compounds which ionize at positive polarity and to determine structural characteristics common to a majority of compounds which ionize at negative polarity, as polarization determinants; c) sequentially arranging the polarization determinants in classification trees according to percentage determination of one of said negative or positive polarization; d) applying the polarization determinants in one of said classification trees in classifying a new compound for a predicted polarization of positive or negative at which said compound is ionized; e) segregating compounds classified as ionizing at positive polarity and compounds classified as ionizing at negative polarity; and f) separately analyzing the segregated compounds with the respective predicted polarities with an analysis instrument operable in different modes depending on ionization polarity.

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