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2016 ; 29
(12
): 1956-1975
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Computational Metabolomics: A Framework for the Million Metabolome
#MMPMID27629808
Uppal K
; Walker DI
; Liu K
; Li S
; Go YM
; Jones DP
Chem Res Toxicol
2016[Dec]; 29
(12
): 1956-1975
PMID27629808
show ga
"Sola dosis facit venenum." These words of Paracelsus, "the dose makes the
poison", can lead to a cavalier attitude concerning potential toxicities of the
vast array of low abundance environmental chemicals to which humans are exposed.
Exposome research teaches that 80-85% of human disease is linked to environmental
exposures. The human exposome is estimated to include >400,000 environmental
chemicals, most of which are uncharacterized with regard to human health. In
fact, mass spectrometry measures >200,000 m/z features (ions) in microliter
volumes derived from human samples; most are unidentified. This crystallizes a
grand challenge for chemical research in toxicology: to develop reliable and
affordable analytical methods to understand health impacts of the extensive human
chemical experience. To this end, there appears to be no choice but to abandon
the limitations of measuring one chemical at a time. The present review looks at
progress in computational metabolomics to provide probability-based annotation
linking ions to known chemicals and serve as a foundation for unambiguous
designation of unidentified ions for toxicologic study. We review methods to
characterize ions in terms of accurate mass m/z, chromatographic retention time,
correlation of adduct, isotopic and fragment forms, association with metabolic
pathways and measurement of collision-induced dissociation products, collision
cross section, and chirality. Such information can support a largely unambiguous
system for documenting unidentified ions in environmental surveillance and human
biomonitoring. Assembly of this data would provide a resource to characterize and
understand health risks of the array of low-abundance chemicals to which humans
are exposed.
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