A scalable workflow for the human exposome

2020 ◽  
Author(s):  
Xin Hu ◽  
Douglas Walker ◽  
YongLiang Liang ◽  
Matthew Smith ◽  
Michael Orr ◽  
...  
Keyword(s):  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
A Priori ◽  
Population Level ◽  
Sample Volume ◽  
Single Step ◽  
Environmental Chemicals ◽  
Environmental Chemical ◽  
Mass Spectral ◽  
Sensitivity And Selectivity

Abstract Complementing the genome with an understanding of the human exposome is an important challenge for contemporary science and technology. Tens of thousands of chemicals are used in commerce, yet cost for targeted environmental chemical analysis limits surveillance to a few hundred known hazards. To overcome limitations which prevent scaling to thousands of chemicals, we developed a single-step express liquid extraction (XLE), gas chromatography high-resolution mass spectrometry (GC-HRMS) analysis and computational pipeline to operationalize the human exposome. We show that the workflow supports quantification of environmental chemicals in small human plasma (200 µL) and tissue (≤ 100 mg) samples. The method also provides high resolution, sensitivity and selectivity for exposome epidemiology of mass spectral features without a priori knowledge of chemical identity. The simplicity of the method can facilitate harmonization of environmental biomonitoring between laboratories and enable population level human exposome research with limited sample volume.

scholarly journals A scalable workflow to characterize the human exposome

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Xin Hu ◽  
Douglas I. Walker ◽  
Yongliang Liang ◽  
Matthew Ryan Smith ◽  
Michael L. Orr ◽  
...  
Keyword(s):  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
A Priori ◽  
Population Level ◽  
Sample Volume ◽  
Single Step ◽  
Environmental Chemicals ◽  
Mass Spectrometry Analysis ◽  
Environmental Chemical ◽  
Spectrometry Analysis

AbstractComplementing the genome with an understanding of the human exposome is an important challenge for contemporary science and technology. Tens of thousands of chemicals are used in commerce, yet cost for targeted environmental chemical analysis limits surveillance to a few hundred known hazards. To overcome limitations which prevent scaling to thousands of chemicals, we develop a single-step express liquid extraction and gas chromatography high-resolution mass spectrometry analysis to operationalize the human exposome. We show that the workflow supports quantification of environmental chemicals in human plasma (200 µL) and tissue (≤100 mg) samples. The method also provides high resolution, sensitivity and selectivity for exposome epidemiology of mass spectral features without a priori knowledge of chemical identity. The simplicity of the method can facilitate harmonization of environmental biomonitoring between laboratories and enable population level human exposome research with limited sample volume.

scholarly journals The structure of novel C35 pentacyclic terpenes from Acetobacter xylinum

1973 ◽  
Vol 135 (1) ◽  
pp. 133-143 ◽  
Author(s):  
Hans J. Förster ◽  
Klaus Biemann ◽  
W. Geoffrey Haigh ◽  
Neil H. Tattrie ◽  
J. Ross Colvin
Keyword(s):  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
Carbon Chain ◽  
Acetobacter Xylinum ◽  
Mass Spectrometric ◽  
Hydroxyl Groups ◽  
Mass Spectral Data ◽  
Mass Spectral ◽  
High Resolution Mass ◽  
Resolution Mass

A novel C35 terpene and its monounsaturated analogue were isolated from cultures of Acetobacter xylinum, together with traces of their C36 homologues. These substances were found to be hopane derivatives substituted by a five-carbon chain bearing four vicinal hydroxyl groups. For the parent hydrocarbon the term bacteriohopane is proposed. The elucidation of the structures utilized high-resolution mass spectrometry of the terpenes, degradation to C32 hydrocarbons and detailed mass-spectrometric comparison of these with C32 hydrocarbons synthesized from known pentacyclic triterpenes. High-resolution mass-spectral data of the terpenes are presented. N.m.r. data are in agreement with the proposed structures, which are further supported by the isolation from the same organism of 22-hydroxyhopane and derivative hopene(s).

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

2021 ◽  
Vol 9 ◽  
Author(s):  
Elliott J. Price ◽  
Jirí Palát ◽  
Katerina Coufaliková ◽  
Petr Kukučka ◽  
Garry Codling ◽  
...  
Keyword(s):  
High Resolution ◽  
Emerging Contaminants ◽  
Chemical Exposure ◽  
Environmental Chemicals ◽  
Mass Spectral ◽  
Resolution Electron ◽  
Compound Database ◽  
Full Scan ◽  
Spectral Libraries ◽  
Mass Spectral Libraries

To address the lack of high-resolution electron ionisation mass spectral libraries (HR-[EI+]-MS) for environmental chemicals, a retention-indexed HR-[EI+]-MS library has been constructed following analysis of authentic compounds via GC-Orbitrap MS. The library is freely provided alongside a compound database of predicted physicochemical properties. Currently, the library contains over 350 compounds from 56 compound classes and includes a range of legacy and emerging contaminants. The RECETOX Exposome HR-[EI+]-MS library expands the number of freely available resources for use in full-scan chemical exposure studies and is available at: https://doi.org/10.5281/zenodo.4471217.

scholarly journals Reactomics: using mass spectrometry as a reaction detector

2019 ◽  
Author(s):  
Miao Yu ◽  
Lauren Petrick
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Small Molecules ◽  
High Resolution Mass Spectrometry ◽  
A Priori ◽  
Mass Spectrometry Data ◽  
Biological Impact ◽  
Reaction Discovery ◽  
Reaction Detector ◽  
Biological Fate

AbstractUntargeted metabolomics analysis captures chemical reactions among small molecules. Common mass spectrometry-based metabolomics workflows first identify the small molecules significantly associated with the outcome of interest, then begin exploring their biochemical relationships to understand biological fate (environmental studies) or biological impact (physiological response). We suggest an alternative by which biochemical relationships can be directly retrieved through untargeted high-resolution paired mass distance (PMD) analysis without a priori knowledge of the identities of participating compounds. Retrieval is done using high resolution mass spectrometry as a chemical reaction detector, where PMDs calculated from the mass spectrometry data are linked to biochemical reactions obtained via data mining of small molecule and reaction databases, i.e. ‘Reactomics’. We demonstrate applications of reactomics including PMD network analysis, source appointment of unknown compounds, and biomarker reaction discovery as a complement to compound discovery analyses used in traditional untargeted workflows. An R implementation of reactomics analysis and the reaction/PMD databases is available as the pmd package (https://yufree.github.io/pmd/).

Sample Treatment in Pesticide Residue Determination in Food by High-Resolution Mass Spectrometry: Are Generic Extraction Methods the End of the Road?

2016 ◽  
Vol 99 (6) ◽  
pp. 1395-1402 ◽  
Author(s):  
Roberto Romero-González ◽  
Francisco Javier Arrebola Liébanas ◽  
Rosalía López-Ruiz ◽  
Antonia Garrido Frenich
Keyword(s):  
High Resolution ◽  
Matrix Effect ◽  
High Resolution Mass Spectrometry ◽  
Chemical Properties ◽  
Transformation Products ◽  
Extraction Methods ◽  
Sample Treatment ◽  
The Matrix ◽  
Sensitivity And Selectivity ◽  
Food Commodities

Abstract The use of high-resolution MS (HRMS) is becoming popular in laboratories for the determination of pesticide residues in food commodities. The recent improvements in the instrumentation have helped to increase the number of active compounds and transformation products that can be monitored within a simple chromatographic run. However, prior to instrumental determination, it is necessary to perform a nonspecific, or generic, sample treatment that allows the efficient extraction of several compounds with very relevant differences in their physical and chemical properties. In this sense, the quick, easy, cheap, effective, rugged, and safe (QuEChERS) method and its several modifications and the “dilute-and-shoot” extraction methodology have already revealed an enormous potential for their use together with chromatographic techniques coupled to HRMS. The potentiality and limitations of such a methodological combination have been evaluated in terms of sensitivity and selectivity when they are applied to the analysis of complex food matrixes. An evaluation of the scope of the methods, in terms of efficiency of the extraction and ionization steps, as well as the matrix effect, has also been carried out. Different solutions for the matrix effect have been considered, including improvement in clean-up steps, sample dilution, and matrix compensation by matrix-matched calibration or by the use of isotopically labeled standards.

Development of a bioanalytical method for an antisense therapeutic using high-resolution mass spectrometry

Bioanalysis ◽  
2020 ◽  
Vol 12 (24) ◽  
pp. 1739-1756
Author(s):  
Yuchen Sun ◽  
Shin-ichiro Nitta ◽  
Kosuke Saito ◽  
Ryuta Hosogai ◽  
Keiko Nakai ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
High Sensitivity ◽  
Rat Plasma ◽  
Bioanalytical Method ◽  
High Resolution Mass ◽  
Sensitivity And Selectivity ◽  
Carry Over ◽  
Resolution Mass

Background: Ion-pairing reverse-phase LC coupled with high-resolution mass spectrometry (IP-LC/HRMS) has gained attention in oligonucleotide therapeutic bioanalyses owing to its high sensitivity and selectivity. However, optimization and validation of IP-LC/HRMS-based methods are rare. The objective of this study is the development of a sensitive and reproducible IP-LC/HRMS-based bioanalytical method using clinically approved mipomersen as a model for antisense oligonucleotides. Materials & methods/results: Mipomersen was extracted from rat plasma using Clarity OTX SPE and quantified by IP-LC/HRMS. The calibration range was 0.5–250.0 ng/ml. The developed method met the general regulatory criteria for accuracy, precision, carry-over, selectivity, matrix effect and dilution integrity. Conclusion: A highly sensitive and reliable method for mipomersen measurement with potential antisense oligonucleotide bioanalysis applications has been developed.

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