Open, High-Resolution EI+ Spectral Library of Anthropogenic Compounds

Price, Elliott J.; Palát, Jiří; Coufalíková, Kateřina; Kukučka, Petr; Codling, Garry; Vitale, Chiara Maria; Koudelka, Štěpán; Klánová, Jana

doi:10.3389/fpubh.2021.622558

Cited by 17 publications

(20 citation statements)

References 50 publications

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“…Molecular Annotation. GC-HRMS feature annotation was performed considering Kovats retention indexes and spectral matching (level 2) 37 with reverse match factor > 700 on the GC-EI library NIST20 and GC-HRMS Orbitrap libraries of environmental contaminants (in-house, Thermo-Fisher, and RECETOX 38 ). Confirmed PCB congeners (level 1) were semiquantified with authentic standards (Figure 1d, Tables S2, S3).…”

Section: ■ Materials and Methodsmentioning

confidence: 99%

Silicone Foam for Passive Sampling and Nontarget Analysis of Air

Papazian

Fornaroli

Bonnefille

et al. 2022

Environ. Sci. Technol. Lett.

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The airborne chemical exposome is a dynamic complex mixture of gases and particles, and despite clear links to chronic disease and premature death, its molecular composition and variability remains largely uncharacterized. To overcome this, we aimed to pair nontarget analysis by high-resolution mass spectrometry (HRMS) with an inexpensive and stable passive sampling media for airborne gases and particles. To this end, we synthesized silicone (polydimethylsiloxane; PDMS) foam disks resulting in a low cost (0.02$/disk) and ultraclean material suitable for analysis by gas or liquid chromatography (GC/LC)-HRMS. When tested for indoor passive sampling over 1−3 months, alongside a PDMS sheet, PDMS foam accumulated many nonpolar gasphase environmental contaminants (e.g., polychlorinated biphenyls), and a surprisingly complex mixture of larger polar substances (e.g., oxygen, nitrogen and sulfur-containing) that were absent from the PDMS sheet, suggesting sampling of the particulate phase. The airborne molecular discovery potential was further demonstrated using an open-science LC-HRMS workflow integrating molecular networks and in silico structural predictions tailored on PubChemLite for Exposomics, which revealed series of known and unknown substances, including aromatic nitrophenols and sulfonyls. Future studies may benefit from implementing PDMS foam as wearable or stationary passive samplers to support advances in understanding exposure and contaminant sources in the indoor, outdoor, and personal airborne exposomes.

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Section: ■ Materials and Methodsmentioning

confidence: 99%

Silicone Foam for Passive Sampling and Nontarget Analysis of Air

Papazian

Fornaroli

Bonnefille

et al. 2022

Environ. Sci. Technol. Lett.

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“…The other half are relatively nonpolar and semivolatile and are best analyzed by gas chromatography (GC)-HRMS workflows. Untargeted GC-HRMS is therefore becoming increasingly popular as a complement to LC-HRMS, which together enable a more comprehensive coverage of the small molecule exposome. − Furthermore, considering that prominent hydrophobic organic contaminants are preferably analyzed by GC, and their biotransformation products are only detectable by LC, the combination of both instrumental approaches in untargeted modes could simultaneously reveal exposure sources and individual variation in biotransformation capacity. For truly comprehensive exposure, trace metals in blood should be analyzed by another method such as inductively coupled plasma mass spectrometry (ICP-MS) …”

Section: Measuring the Chemical Exposome By Mass Spectrometrymentioning

confidence: 99%

Defining the Scope of Exposome Studies and Research Needs from a Multidisciplinary Perspective

Zhang

Carlsten

Chaleckis

et al. 2021

Environ. Sci. Technol. Lett.

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The concept of the exposome was introduced over 15 years ago to reflect the important role that the environment exerts on health and disease. While originally viewed as a call-to-arms to develop more comprehensive exposure assessment methods applicable at the individual level and throughout the life course, the scope of the exposome has now expanded to include the associated biological response. In order to explore these concepts, a workshop was hosted by the Gunma University Initiative for Advanced Research (GIAR, Japan) to discuss the scope of exposomics from an international and multidisciplinary perspective. This Global Perspective is a summary of the discussions with emphasis on (1) top-down, bottom-up, and functional approaches to exposomics, (2) the need for integration and standardization of LC- and GC-based high-resolution mass spectrometry methods for untargeted exposome analyses, (3) the design of an exposomics study, (4) the requirement for open science workflows including mass spectral libraries and public databases, (5) the necessity for large investments in mass spectrometry infrastructure in order to sequence the exposome, and (6) the role of the exposome in precision medicine and nutrition to create personalized environmental exposure profiles. Recommendations are made on key issues to encourage continued advancement and cooperation in exposomics.

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“…Such a process usually cannot be fully automated, and assistance from the user is required to specify particular annotation steps and sources (Ausloos et al, 1999). Moreso, manual curation and addition of metadata while creating a compound library is labour intensive and error-prone (Price et al, 2021;Stravs et al, 2013).…”

Section: Statement Of Needmentioning

confidence: 99%

MSMetaEnhancer: A Python package for mass spectra metadata annotation

Troják¹,

Hecht²,

Čech³

et al. 2022

JOSS

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MSMetaEnhancer is a Python software package for the metadata enrichment of records in mass spectral library files commonly used as reference for chemical identification via mass spectrometry. Each record contains spectral information, i.e., peak mass to charge ratio (m/z) and intensities, alongside chemical & structural metadata, e.g., identifiers. The package uses matchms (Huber et al., 2020) for data IO and supports the open, text-based .msp format. It annotates given mass spectra records in the library file by adding missing metadata such as SMILES, InChI, and CAS numbers to the individual entries. The package retrieves the respective information by querying several external databases using existing metadata (e.g., SMILES or CAS number), converting different representations or database identifiers. Multiple databases and services are included, currently supporting the chemical identifier resolver (CIR), chemical translation service (CTS) (Wohlgemuth et al., 2010), ChemIDplus (Tomasulo, 2002, the Integrated Database for Small Molecules (IDSM) (Galgonek & Vondrášek, 2021), PubChem (Kim et al., 2021), and BridgeDb (van Iersel et al., 2010. Additionally, instead of querying external databases, computing the identifiers is also supported (e.g. molecular weight from SMILES).

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Open, High-Resolution EI+ Spectral Library of Anthropogenic Compounds

Cited by 17 publications

References 50 publications

Silicone Foam for Passive Sampling and Nontarget Analysis of Air

Silicone Foam for Passive Sampling and Nontarget Analysis of Air

Defining the Scope of Exposome Studies and Research Needs from a Multidisciplinary Perspective

MSMetaEnhancer: A Python package for mass spectra metadata annotation

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