Calibration of mass selective detector in non-target analysis of volatile organic compounds in the air.

Volatile organic compounds (VOCs) play an important role in the chemistry of the atmosphere and in biogeochemistry. They contribute to the oxidative capacity of the atmosphere, particle and air pollutants, as well as to the production of greenhouse gases (for instance ozone). Among analytical techniques for their determination in the atmosphere gas chromatography coupled with mass spectrometry (GC-MS) offers several advantages.

Modeling of the Mass Spectrometric Response Factors in Non-target Analysis.

Experimental MS response factors were measured for 36 different saturated and unsaturated volatile organic compounds (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.