[CEST2019_00977] Autonontarget: An R Package to Perform Automatic Non-Target Screening
by Aalizadeh R.,Thomaidis N.
Session: 34, Room:
Recent advances on Liquid Chromatography-High Resolution Mass Spectrometry (LC-HRMS) has revolutionized identification of new compounds, having various polarity, over various scientific fields especially in the environmental science. The continuous growing of LC-HRMS applications yet increased the “peak inventories”. This is achieved within three main workflows of “Target”, “Suspect” and “Non-target” screening. Although targeted analysis is the best way to confirm the identification of a compound, it is sometime not practical due to limited access to reference standards. The vast majority of the peaks detected in the samples generally remain unidentified and supportive information such as retention time prediction, MS/MS (experimental and estimated one) along with ionization behavior would help increase the identification confidence. As “peak inventories” expands and number of regulatory databases grows, retrieving possible candidates and screening them often become a time-consuming task and requires large amount of efforts. Thus, an automatic approach could be of great need to screen known-unknown compounds in the samples. The aim of this study is to propose a workflow (Automatic Non-target Screening (AutoNonTarget)) to screen a peaks-list, created by LC-HRMS instrument, from the environmental samples such as influent/effluent wastewater (IWW and EWW) or sewage sludge samples.
Fri, 09/06/2019 - 16:45 to 17:00
Oral presentation in Emerging pollutants