Commentary: Integrating non-targeted and targeted chemical screening in Great Lakes fish monitoring programs

Crimmins, Bernard S.; McCarty, Harry B.; Fernando, Sujan; Milligan, Michael S.; Pagano, James J.; Holsen, Thomas M.; Hopke, Philip K.

doi:10.1016/j.jglr.2018.07.011

Cited by 14 publications

(25 citation statements)

References 92 publications

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“…In some instances, nontargeted screening can be conducted along with targeted workflows resulting in comprehensive chemical surveillance and thereby reducing the need for additional sampling, extractions, matrix removal, and instrumental use. 3,13,29 Full scan HRMS data are required when performing hybrid targeted/nontargeted analyses, but they present challenges due to large data files and signal complexity. Automated workflows are needed to fully utilize these data repositories.…”

Section: ■ Implicationsmentioning

confidence: 99%

“…7,8 In addition, recently deployed alternative commercial products with PBT properties may also bioaccumulate in biota. 3 Thus, an early detection workflow is essential to identifying unknown halogenated compounds that may have PBT properties prior to significantly affecting the environment. 3 Gas chromatography mass spectrometry (GC-MS) using electron impact (EI) ionization is the standard platform for identifying halogenated contaminants.…”

Section: ■ Introductionmentioning

confidence: 99%

“…3 Thus, an early detection workflow is essential to identifying unknown halogenated compounds that may have PBT properties prior to significantly affecting the environment. 3 Gas chromatography mass spectrometry (GC-MS) using electron impact (EI) ionization is the standard platform for identifying halogenated contaminants. Expansive spectral libraries have been developed by NIST to assist analysts in identifying individual components based on compound fragmentation.…”

Section: ■ Introductionmentioning

confidence: 99%

“…A large number of organohalogenated compounds have long half-lives and persist in the environment for decades. − Chlorinated and brominated contaminants are of particular concern due to their persistent, bioaccumulative, and/or toxic (PBT) tendencies . Many undiscovered chlorinated and brominated compounds may be formed from the breakdown of legacy contaminants. , In addition, recently deployed alternative commercial products with PBT properties may also bioaccumulate in biota . Thus, an early detection workflow is essential to identifying unknown halogenated compounds that may have PBT properties prior to significantly affecting the environment …”

Section: Introductionmentioning

confidence: 99%

“…Many undiscovered chlorinated and brominated compounds may be formed from the breakdown of legacy contaminants. , In addition, recently deployed alternative commercial products with PBT properties may also bioaccumulate in biota . Thus, an early detection workflow is essential to identifying unknown halogenated compounds that may have PBT properties prior to significantly affecting the environment …”

Section: Introductionmentioning

confidence: 99%

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Automated Isotopic Profile Deconvolution for High Resolution Mass Spectrometric Data (APGC-QToF) from Biological Matrices

et al. 2019

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An isotopic profile matching algorithm, the isotopic profile deconvoluted chromatogram (IPDC), was developed to screen for a wide variety of organic compounds in high-resolution mass spectrometry (HRMS) data acquired from instruments with resolution power as low as 22 000 fwhm. The algorithm initiates the screening process by generating a series of C/Br/Cl/S isotopic patterns consistent with the profiles of approximately 3 million molecular formulas for compounds with potentially persistent, bioaccumulative, and toxic (PBT) properties. To evaluate this algorithm, HRMS data were screened using these seed profiles to isolate relevant chlorinated and/or brominated compounds. Data reduction techniques included mass defect filtering and retention time prediction from estimated boiling points predicted using molecular formulas and reasonable elemental conformations. A machine learning classifier was also developed using spectrometric and chromatographic variables to minimize false positives. A scoring system was developed to rank candidate molecular formulas for an isotopic feature. The IPDC algorithm was applied to a Lake Michigan lake trout extract analyzed by atmospheric pressure gas chromatography− quadrupole time-of-flight (APGC-QToF) mass spectrometry in positive and negative modes. The IPDC algorithm detected isotopic features associated with legacy contaminants and a series of unknown halogenated features. The IPDC algorithm resolved 313 and 855 halogenated features in positive and negative modes, respectively, in Lake Michigan lake trout.

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Section: ■ Implicationsmentioning

confidence: 99%