Study On The Application Of Massworks Software In Mass Spectrometry Analysis Of Organic Pollutants In The Environment

It has been widely used in the field of environmental pollutants detection that the use of chromatography-mass spectrometry to analyze and determine the target element composition(formula).The current extensive use of low-resolution mass spectrometry(eg.quadrupole mass spectrometer) can not determinate exact molecular mass of compounds, limiting the analytical function of low-resolution mass spectrometry.The Massworks software simulately determinate the accurate mass of compounds in low-resolution mass spectrometry with the use of new mass calibration technology.Accordingly we identify the target elements.In this study, we analyze organic pollutants in the environment, such as chemical pesticides, fireworks in the use of Massworks. The results showed that:(1) Massworks can precise the molecular weight of the compounds in simulation and accurately determine the elemental composition of the compounds after the mass spectrometry profile is checked. As a result, it expand low-resolution mass spectrometry functionality in large part. At the same time its correction function of isotopic peak form can get more accurate formula compounds for high resolution mass spectrometry.(2) It exist uncertainty in determination of unknown compounds only on use of library search. The final analysis results must use other means to confirm. However, Massworks has the advantages at the molecularand elements quality determination, which can compensate for the deficiencies of the library search. It can improve the accuracy and reliability of the compound mass spectrometry analysis if Library search combinate with Massworks.(3) Massworks as a mass spectrometry analysis software can not be separated from the mass spectrometer used alone. When the compounds content is very low or no molecular ion peak, Massworks can not obtain very good mass spectrometry analytical results. In addition, only to determine the elemental composition is not enough for the compounds analysis, determination of the molecular structure and the name must rely on the library search technology.