Confidence in target and unknown identification of environmental contaminants is driven by the quality of the data and spectral libraries used. Poor quality spectra can negatively impact this confidence thus increasing the need for extensive results review. Crowd-sourced libraries are particularly challenging because of the lack of control on data collection techniques. Additionally, as many laboratories are required to create their own spectral libraries from single compound reference standards to meet regulatory requirements, the ability to easily create, manipulate, edit and expand their database and spectral library is crucial to their everyday workflows.  This presentation will talk about the curation process for collection of spectral data on quadrupole time-of-flight high-resolution mass spectrometer that was developed for individual standards provided by the ENTACT study. Details including sample separation, dilution and solvent exchange using an automated robot system with chain of custody will be discussed. A rigorous QA/QC process that has been specifically developed to collect highest quality spectra that involves automation will also be discussed. Some of the challenges faced in the collection of the data depending on type of separation will also be discussed. A stringent data collection and curation process was used to ensure the quality of each data entry and accurate mass spectrum in the contaminant database and library. The database and library software is easy-to-use, intuitive and seamlessly integrated into the data analysis software. Moreover, the data analysis software includes the ability to analysis data and add spectra to the library using the same parameters and thresholds, allowing emerging contaminants to be added to the database and library while ensuring confident contaminant identifications with consistent score rankings over all database and library entries for a variety of contaminant data mining and identification workflows. Future work on the standards provided will also be discussed.

Challenges and methodologies in creating highly curated databases and libraries for the EPA ENTACT study

2019 Spring National Meeting

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