Studying Structural Details in Complex Samples: II. High Field Asymmetric Waveform Ion Mobility Spectrometry (FAIMS) Coupled to High Resolution Tandem Mass Spectrometry (MS/MS) DOI Creative Commons
Alessandro Vetere, Wolfgang Schräder

Journal of the American Society for Mass Spectrometry, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 25, 2024

The elucidation of structural motifs in extremely complex mixtures is very difficult since the standard methods for are not capable to provide significant information on a single molecule. best method analysis ultrahigh resolution mass spectrometry, but utilization this alone does about details. Here, combination with separation necessary. While chromatography well-established technique, it has some disadvantages regard mixtures, as often no individual isomers possible. Therefore, here an ion mobility spectrometry evaluated. As sample matrix, crude oil used because excellent matrix develop new analytical techniques samples. Crude most natural known, only little available identity or functionalities due high number isobars. A lab-built APPI/APLI-FAIMS source was revised optimize transmission and follow up constituents after photoionization. An MS/MS approach using collision-induced dissociation (CID) elucidate transmitted isomers.

Language: Английский

HRMS-Viewer: Software for High Resolution Mass Spectrometry Formula Assignment and Data Visualization DOI

Junyang Chen,

Chen He, Jianxun Wu

et al.

Journal of the American Society for Mass Spectrometry, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 19, 2025

Accurately assigning formulas to thousands of peaks generated by ultrahigh resolution mass spectrometry in a single analysis poses significant challenge, especially when dealing with diverse molecular compositions across complex mixtures. This difficulty is further compounded the lack an established universal calibration and formula assignment method. We have developed HRMS-Viewer, Python-based software tool designed for processing data specific petroleum natural organic matter (NOM). The employs efficient, experience-driven approach small molecule assignment, offering streamlined yet intuitive workflow. Key features include advanced noise reduction, automatic or manual recalibration, real-time visualization results, options correction. During workflow, HRMS-Viewer enables control critical steps including peak identification, review.

Language: Английский

Citations

1
Sugars and Organic Acids in 25 Strawberry Cultivars: Qualitative and Quantitative Evaluation DOI Creative Commons
Dragica Milosavljević, Vuk Maksimović, J. Milivojević

et al.

Plants, Journal Year: 2023, Volume and Issue: 12(12), P. 2238 - 2238

Published: June 7, 2023

(1) The nutritional quality of strawberry (

Language: Английский

Citations

14
Performance of Catalytic Wet Oxidation on Thermochemical Aqueous Effluents assessed by FT-ICR MS DOI
Jasmine Hertzog,

Iva J. Tews,

Sohrab Haghighi Mood

et al.

Journal of environmental chemical engineering, Journal Year: 2024, Volume and Issue: 12(5), P. 113721 - 113721

Published: July 31, 2024

Language: Английский

Citations

4
Mass, carbon and energy balances of thermochemical processes for digestate valorization DOI Creative Commons
Rémi Demol, Mohamed Hechmi Aissaoui, Paola Gauthier‐Maradei

et al.

Energy Conversion and Management, Journal Year: 2025, Volume and Issue: 332, P. 119759 - 119759

Published: April 5, 2025

Language: Английский

Citations

0
Continuous rotary kiln pyrolysis of cassava plant shoot system and wide speciation of oxygenated and nitrogen-containing compounds in bio-oil by HESI and APPI-Orbitrap MS DOI
Wenes Ramos da Silva, Roberta Menezes Santos, Alberto Wisniewski

et al.

Bioresource Technology, Journal Year: 2024, Volume and Issue: 404, P. 130915 - 130915

Published: May 31, 2024

Language: Английский

Citations

3
Contribution of LDI and MALDI for the Characterization of a Lignocellulosic-Based Pyrolysis Bio-Oil DOI
Charlotte Mase, Julien Maillard,

Simon Marcuz

et al.

Journal of the American Society for Mass Spectrometry, Journal Year: 2023, Volume and Issue: 34(8), P. 1789 - 1797

Published: July 21, 2023

In recent years, various alternatives to fossil fuels have been developed. One of them involves the production bio-oils from lignocellulosic-based biomass through pyrolysis. However, present numerous heteroatoms and, in particular, oxygen atoms that need be removed by an upgrading process. To optimize these processes, it is necessary good knowledge composition at molecular level. This work aims establish usefulness laser desorption ionization (LDI) and matrix-assisted desorption/ionization (MALDI) techniques on lignocellulosic biomass-based bio-oils. Using a Fourier transform ion cyclotron mass spectrometer (FTICR MS), we showed MALDI gives more information than LDI. The selectivity series matrices was investigated, showing some are selective toward compound families others ionize wider range compounds. this study, nine proton-transfer three electron-transfer were used compared results obtained Dithranol, acetosyringone, graphene oxide promising selected all matrices, giving overall characterization oxygenated classes bio-oil. They allowed many species covering wide polarity, aromaticity, with homogeneous relative intensity for such as lignin-derivative species, sugars, lipid-derivative species.

Language: Английский

Citations

8
A Gated TIMS FTICR MS Instrument to Decipher Isomeric Content of Complex Organic Mixtures DOI
Christopher A. Wootton, Julien Maillard, Alina Theisen

et al.

Analytical Chemistry, Journal Year: 2024, Volume and Issue: 96(28), P. 11343 - 11352

Published: July 8, 2024

Modern research faces increasingly complex materials with a constant need for new analytical strategies that can provide deeper levels of chemical insight. Ultrahigh resolution mass spectrometry (MS), particularly Fourier transform ion cyclotron resonance (FTICR) MS, has provided robust foundation. However, MS alone offers limited structural information. Here, we present the first implementation and results from an FTICR fully integrated dual accumulation analysis gated trapped mobility (gTIMS) capability. The drastically extended charge capacity parallel facilitate mixtures. We achieved high dynamic range 4 orders magnitude within single acquisition event. Simultaneously, valuable linear relationship between TIMS elution voltage reduced was retained over wide range. Benchmarking instrument performance Suwannee River fulvic acid (SRFA) by variable ramp gTIMS allowed separation unambiguous assignment different state distributions. Application to bio-oils proven capability distinguish isomeric diversity in these ultracomplex samples, while maintaining expected resolving power accuracy. Valuable information about molecular distribution, diversity, main differences could directly be extracted time classical "dilute shoot" direct infusion experiment. development this flexible possesses potential significantly change current landscape high-resolution spectrometric mixtures through added insight complexity afforded TIMS. exploration IMS dimension promises transformative effects across diverse fields including energy transition, environmental studies, biological research.

Language: Английский

Citations

2
Fast, Easy, and Reproducible Fingerprint Methods for Endotoxin Characterization in Nanocellulose and Alginate-Based Hydrogel Scaffolds DOI Creative Commons
Jan Zuber,

Paula Lopes Cascabulho,

Sara Gemini‐Piperni

et al.

Biomacromolecules, Journal Year: 2024, Volume and Issue: 25(10), P. 6762 - 6772

Published: Sept. 12, 2024

Nanocellulose- and alginate-based hydrogels have been suggested as potential wound-healing materials, but their utilization is limited by the Food Drug Administration (FDA) requirements regarding endotoxin levels. Cytotoxicity presence of were assessed after gel sterilization using an autoclave UV treatment. A new fingerprinting method was developed to characterize compounds detected in cellulose nanocrystal (CNC)- cellulose-nanofiber (CNF)-based both positive- negative-ion mode electrospray ionization Fourier transform ion cyclotron resonance mass spectroscopy (ESI FT-ICR MS). These biobased used scaffolds for cultivation growth human dermal fibroblasts test biocompatibility. resazurin-based assay preferred over all other biocompatibility methodologies since it allowed evaluation viability time same sample without causing cell lysis. The CNF dispersion 6 EU mL

Language: Английский

Citations

2
Chemoselective derivatisation and ultrahigh resolution mass spectrometry for the determination of hydroxyl functional groups within complex bio-oils DOI Creative Commons
Diana Catalina Palacio Lozano, Hugh E. Jones, Mark P. Barrow

et al.

RSC Advances, Journal Year: 2023, Volume and Issue: 13(26), P. 17727 - 17741

Published: Jan. 1, 2023

Bio-oils are a renewable alternative resource for the production of fine chemicals and fuels. characterised by high content oxygenated compounds with diverse array different chemical functionalities. Here, we performed reaction to transform hydroxyl group various components in bio-oil prior characterisation ultrahigh resolution mass spectrometry (UHRMS). The derivatisations were first evaluated using twenty lignin-representative standards structural features. Our results indicate highly chemoselective transformation despite presence other functional groups. Mono- di-acetate products observed acetone-acetic anhydride (acetone-Ac2O) mixtures non-sterically hindered phenols, catechols benzene diols. Dimethyl sulfoxide-Ac2O (DMSO-Ac2O) reactions favoured oxidation primary secondary alcohols formation methylthiomethyl (MTM) phenols. then complex sample gain insights into profile bio-oil. that before derivatisation is composed 4500 elemental compositions containing 1-12 oxygen atoms. After DMSO-Ac2O mixtures, total number increased approximately five-fold. was indicative variety profiles within particular phenols ortho para substituted, non-hindered (about 34%), aromatic (including benzylic non-phenolic alcohols) (25%), aliphatic (6.3%) could be inferred. Phenolic known as coke precursors catalytic pyrolysis upgrading processes. Thus, combination conjunction UHRMS can valuable outline mixtures.

Language: Английский

Citations

6
Assessment of Accelerated Aging Effect of Bio-Oil Fractions Utilizing Ultrahigh-Resolution Mass Spectrometry and k-Means Clustering of van Krevelen Compositional Space DOI Creative Commons
Diana Catalina Palacio Lozano, Daniel W. Lester, James S. Town

et al.

Energy & Fuels, Journal Year: 2024, Volume and Issue: 38(17), P. 16473 - 16489

Published: Aug. 20, 2024

Bio-oils contain a substantial number of highly oxygenated hydrocarbons, which often exhibit low thermal stability during storage, handling, and refining. The primary objectives this study are to characterize the hydroxyl group in bio-oil fractions investigate relationship between type accelerated aging behavior. A was fractionated into five solubility-based fractions, classified two main groups: water-soluble water-insoluble fractions. These were then subjected chemoselective reactions tag molecules containing groups analyzed by negative-ion electrospray ionization 21 T Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). also experiments characterized FT-ICR MS bulk viscosity measurements. Extracting insightful information from ultrahigh-resolution data aid predicting upgrading methodologies instability behaviors bio-oils is challenging due complexity data. To address this, an unsupervised learning technique, k-means clustering analysis, used semiquantify molecular compositions with close Euclidean distance within (O/C, H/C) chemical space. combination analysis findings allowed distinctive functionalities across samples be inferred. Our results indicate that hexane-soluble fraction contained numerous secondary alcohols, while displayed diverse compounds, clustered near carbohydrate-like pyrolytic humin-like materials. Despite its high oxygen content, showed minimal changes aging. In contrast, significant increase observed materials, specifically, low- high-molecular-weight lignin (LMWL HMWL, respectively). Among these HMWL exhibited highest after only 4 h behavior attributed increased phenolic groups. Thus, major contributors under conditions. This highlights crucial role functionality aging, suggesting content alone does not necessarily correlate viscosity. Unlike other categorization methods based on constrained molecule locations van Krevelen compositional space, can identify patterns inherent unique fingerprint each sample.

Language: Английский

Citations

1