engleski

Modeling of the mass spectrometric response factors in non-target analysis

Experimental MS response were measured for 36 different saturated and unsaturated volatile organic compound (VOC) containing carbon, hydrogen and halogen atoms. Chemical structure was encoded using various molecular descriptors. A quantitative structure-property relationship model was established using the multiple linear regression models. The cros-validation ability of the created model was estimated by leave-one-out cross validation pocedure. Error in cross-validation of response factors was calculated by cross-validation procedure and was 15%, which is sufficient for the determination of VOCs in the air. The proposed procedure can be used for simultaneous qualitative and quantitative determination of volatile organic compounds in the atmosphere.

QSPR ; prediction ; MLR ; MS response factor

nije evidentirano