QUICK: Quality and Usability Investigation and Control Kit for Mass Spectrometric Data from Detection of Persistent Organic Pollutants

Abstract

Persistent organic pollutants (POPs) cause a significant public and environmental health concern due to their toxicity, long-range transportability, persistence, and bioaccumulation. The US Food and Drug Administration (FDA) has a program to monitor POPs in human and animal foods at ultra-trace levels, using gas chromatography coupled with mass spectrometry (GC–MS). Stringent quality control procedures are practiced within this program, ensuring the reliability and accuracy of these POP results. Due to the complexity of this program’s quality control (QC), the decision-making process for data usability was very time-consuming, upward of three analyst hours for a batch of six extracts. We significantly reduced this time by developing a software kit, written in Python, to evaluate instrument and sample QC, along with data usability. A diverse set of 45 samples were tested using our software, QUICK (Quality and Usability Investigation and Control Kit), that resulted in equivalent results provided by a human reviewer. The software improved the efficiency of the analytical process by reducing the need for user intervention, while simultaneously recognizing a 95% decrease in data reduction time, from 3 hours to 10 minutes.

Software-Assisted Pattern Recognition of Persistent Organic Pollutants in Contaminated Human and Animal Food

“…For quality control purposes, duplicate samples are tested monthly to evaluate analytical precision in FDA Dioxin laboratory [ 37 ]. If the precision is acceptable, the original sample data should be statistically consistent with duplicate sample data and their similarity score should be relatively high.…”

“…The software developed here has increased sample capability, therefore, efficiency while identifying POPs contamination sources in regulatory science. To improve the efficiency of contamination source identification, we developed a software for automatic comparison of patterns of congener concentration determined using excel and python processed MS data [ 37 ]. The enhanced software greatly streamlines the process by reducing the data evaluation time.…”

“…In the FDA laboratory, when a food sample is found to contain high levels of POPs, analysts examine the congener pattern of the food sample to infer the source of contamination. The concentration and congener pattern of POPs used in the examination is the excel and python processed targeted mass spectrometry (MS) data [ 37 ]. In many cases analysts need to compare the pattern of a contaminated food sample with samples collected by FDA investigators from the same farm or producer.…”

Persistent Organic Pollutants in Food: Contamination Sources, Health Effects and Detection Methods

“…A blank sample is an analyte-free matrix. It is treated identically to target samples extracted in the same batch, including exposure to all glassware, equipment, solvents, reagents, and internal standards [194]. A blank sample is used to demonstrate that the system (laboratory, reagents, glassware, etc.)…”

Nanomaterial Databases: Data Sources for Promoting Design and Risk Assessment of Nanomaterials

“…Data quality is the heart of science, and many efforts have been made to ensure and improve data quality in other fields such as genetics [ 64 , 65 ], genomics [ 66 , 67 , 68 ], and food science [ 69 ]. According to the recently established FAIR (finable, accessible, interoperable, and reusable) guiding principles, the reuse of nanosafety data involves data quality issues such as different levels of processed data, poorly described (meta)data, and limited harmonized reporting formats and tools for data integration and interpretation [ 70 ].…”