In-House Standard Method for Molecular Characterization of Dissolved Organic Matter by FT-ICR Mass Spectrometry

ACS Omega, Journal Year: 2020, Volume and Issue: 5(20), P. 11730 - 11736

Published: May 14, 2020

Electrospray ionization (ESI) coupled with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) has been widely used for molecular characterization of dissolved organic matter (DOM). However, ESI FT-ICR MS generally poor repeatability and reproducibility because its inherent mechanism structural characteristics, which severely hindered application in quantitative analysis complex mixtures. In this article, we developed an in-house standard method DOM by MS. Instead obtaining reproducible results determining the instrument parameters, adopted approach object control on spectrum to solve problem reproducibility. The peak shape, resolution, relative intensity distribution a natural were adjusted optimizing operating conditions obtain repeatable result. quality sample was run 26 times different operators 6-month-long period evaluate Results showed that deviation (%) are 1.02 2.35 average H/C, respectively. validated successfully more than 4000 samples, is transferable other laboratories.

Language: Английский

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Soil Organic Matter Characterization by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FTICR MS): A Critical Review of Sample Preparation, Analysis, and Data Interpretation

Environmental Science & Technology, Journal Year: 2021, Volume and Issue: 55(14), P. 9637 - 9656

Published: July 7, 2021

The biogeochemical cycling of soil organic matter (SOM) plays a central role in regulating health, water quality, carbon storage, and greenhouse gas emissions. Thus, many studies have been conducted to reveal how anthropogenic climate variables affect sequestration nutrient cycling. Among the analytical techniques used better understand speciation transformation SOM, Fourier transform ion cyclotron resonance mass spectrometry (FTICR MS) is only technique that has sufficient resolving power separate accurately assign elemental compositions individual SOM molecules. global increase application FTICR MS address complexity highlighted challenges opportunities associated with sample preparation, analysis, spectral interpretation. Here, we provide critical review recent strategies for characterization by emphasis on collection, data Data processing visualization methods are presented suggested workflows detail considerations needed molecular information derived from MS. Finally, highlight current research gaps, biases, future directions improve our understanding chemistry within terrestrial ecosystems.

Language: Английский

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An international laboratory comparison of dissolved organic matter composition by high resolution mass spectrometry: Are we getting the same answer?

Limnology and Oceanography Methods, Journal Year: 2020, Volume and Issue: 18(6), P. 235 - 258

Published: June 1, 2020

Abstract High‐resolution mass spectrometry (HRMS) has become a vital tool for dissolved organic matter (DOM) characterization. The upward trend in HRMS analysis of DOM presents challenges data comparison and interpretation among laboratories operating instruments with differing performance user conditions. It is therefore essential that the community establishes metric ranges compositional trends reference samples so can be robustly compared research groups. To this end, four identically prepared were each measured by 16 laboratories, using 17 commercially purchased instruments, positive‐ion negative‐ion mode electrospray ionization (ESI) analyses. identified ~1000 common ions both negative‐ modes over wide range m / z values chemical space, as determined van Krevelen diagrams. Calculated metrics abundance‐weighted average indices (H/C, O/C, aromaticity, ) commonly detected showed hydrogen saturation aromaticity consistent sample across while oxygenation more affected differences instrument type settings. In paper we present 32 future benchmarking. obtained different parameters from two used work to evaluate instruments.

Language: Английский

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Deciphering dissolved organic matter by Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS): from bulk to fractions and individuals

Carbon Research, Journal Year: 2022, Volume and Issue: 1(1)

Published: June 18, 2022

Abstract Exploring the source, transformation pathways, and fate of natural organic matter (NOM) is critical to understanding regional/global carbon cycle budget. The dissolved fraction NOM, i.e., (DOM), a complex mixture resulting from plant, animal microbial plays crucial role in many biogeochemical processes at land-ocean-atmosphere interfaces. advance Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) makes detailed characterization DOM molecular level possible. On other hand, elucidation sample also presents significant analytical challenges, these challenges act as driving force for instrumentation methodology development on FT-ICR MS. This review article has been written aid those working biogeochemistry, environmental atmospheric chemistry, related areas which investigate elemental cycles transformations. First, fundamental theory, historical perspective, recent advances field have introduced. geological samples continues present it become experimental methods. These achievements analysis had an impact upon fields science, geochemistry, chemistry. Next, varieties applications MS described, followed by our view future this technique earth science research. We believe that covers essential pairing collectively offers geochemical scientists substantial resource their Graphical abstract

Language: Английский

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From mass to metabolite in human untargeted metabolomics: Recent advances in annotation of metabolites applying liquid chromatography-mass spectrometry data

TrAC Trends in Analytical Chemistry, Journal Year: 2018, Volume and Issue: 120, P. 115324 - 115324

Published: Nov. 29, 2018

Language: Английский

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Using metacommunity ecology to understand environmental metabolomes

Nature Communications, Journal Year: 2020, Volume and Issue: 11(1)

Published: Dec. 11, 2020

Abstract Environmental metabolomes are fundamentally coupled to microbially-linked biogeochemical processes within ecosystems. However, significant gaps exist in our understanding of their spatiotemporal organization, limiting ability uncover transferrable principles and predict ecosystem function. We propose that a theoretical paradigm, which integrates concepts from metacommunity ecology, is necessary reveal underlying mechanisms governing metabolomes. call this synthesis between ecology metabolomics ‘meta-metabolome ecology’ demonstrate its utility using mass spectrometry dataset. developed three relational metabolite dendrograms molecular properties putative biochemical transformations performed ecological null modeling. Based upon modeling results, we show stochastic drove while were structured deterministically. further suggest potentially biochemically active metabolites more deterministically assembled than less metabolites. Understanding variation the influences stochasticity determinism provides way focus attention on meta-metabolomes parts most likely be important consider mechanistic models. paradigm will allow researchers study connections systems previously inaccessible detail.

Language: Английский

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Petroleomics: Tools, Challenges, and Developments

Annual Review of Analytical Chemistry, Journal Year: 2020, Volume and Issue: 13(1), P. 405 - 430

Published: March 20, 2020

The detailed molecular characterization of petroleum-related samples by mass spectrometry, often referred to as petroleomics, continues present significant analytical challenges. As a result, petroleomics be driving force for the development new ultrahigh resolution instrumentation, experimental methods, and data analysis procedures. Recent advances in ionization, resolving power, accuracy, use separation have allowed record levels compositional detail obtained samples. To address growing size complexity generated, vital software tools processing, analysis, visualization continue developed. insights gained impact upon fields energy environmental science petrochemical industry, among others. In addition advancing understanding one nature's most complex mixtures, methodologies are being adapted study other sample types, resulting direct benefits fields.

Language: Английский

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Characterizing the Chemical Landscape in Commercial E-Cigarette Liquids and Aerosols by Liquid Chromatography–High-Resolution Mass Spectrometry

Chemical Research in Toxicology, Journal Year: 2021, Volume and Issue: 34(10), P. 2216 - 2226

Published: Oct. 5, 2021

The surge in electronic cigarette (e-cig) use recent years has raised questions on chemical exposures that may result from vaping. Previous studies have focused measuring known toxicants, particularly those present traditional cigarettes, while fewer investigated unknown compounds and transformation products formed during the vaping process these diverse constantly evolving products. primary aim of this work was to apply liquid chromatography-high-resolution mass spectrometry (LC-HRMS) fingerprinting techniques for characterization e-liquids aerosols a selection popular e-cig We conducted nontarget quantitative analyses tobacco-flavored generated using four products: one disposable, two pod, tank/mod. Aerosols were collected condensation device analyzed solution alongside by LC-HRMS. number detected increased three commercial products, as did proportion condensed-hydrocarbon-like compounds, associated with combustion. Kendrick defect analysis suggested some additional belonged homologous series resulting decomposition high-molecular-weight Lipids inhalable been severe respiratory effects, lipid-like observed well analyzed. Six potentially hazardous additives contaminants, including industrial tributylphosphine oxide stimulant caffeine, identified quantified liquids obtained findings demonstrate potential LC-HRMS identify previously compound classes aerosols, which is critical assessment

Language: Английский

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Data-Based Chemical Class Regions for Van Krevelen Diagrams

Journal of the American Society for Mass Spectrometry, Journal Year: 2021, Volume and Issue: 33(1), P. 198 - 202

Published: Dec. 7, 2021

Ultrahigh resolution mass spectrometry (UHR-MS) is commonly used to characterize natural organic matter (NOM). The complexity of both NOM and the data set produced make visualization challenging. Van Krevelen diagrams─plots component hydrogen/carbon (H/C) against oxygen/carbon (O/C) elemental ratios─have become a popular way visualize chemical formulas identified by UHR-MS. Different regions on van diagram have been attributed different classes; however, classifications vary between studies lack standard definitions. Here, were obtained from public databases create H/C O/C ranges for amino sugar, carbohydrate, lignin, lipid, peptide, tannin classes diagrams. recommended are presented in table can be adapted any analysis software programs. here agreed reasonably well with previous literature peptide regions. However, region appears at lower ratio values wider range compared studies. herein strongly use as consistent reference points future characterization aid discussion readily compare

Language: Английский

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Application of Fourier transform ion cyclotron resonance mass spectrometry in molecular characterization of dissolved organic matter

Science China Earth Sciences, Journal Year: 2022, Volume and Issue: 65(12), P. 2219 - 2236

Published: Sept. 28, 2022

Language: Английский

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