LIVIVO - Search results -

Search results

Result 1 - 10 of total 103

Search options

Article ; Online: Chemoselective derivatisation and ultrahigh resolution mass spectrometry for the determination of hydroxyl functional groups within complex bio-oils.

Palacio Lozano, Diana Catalina / Jones, Hugh E / Barrow, Mark P / Wills, Martin

RSC advances

2023 Volume 13, Issue 26, Page(s) 17727–17741

Abstract: Bio-oils are a renewable alternative resource for the production of fine chemicals and fuels. Bio-oils are characterised by a high content of oxygenated compounds with a diverse array of different chemical functionalities. Here, we performed a chemical ... ...

Abstract	Bio-oils are a renewable alternative resource for the production of fine chemicals and fuels. Bio-oils are characterised by a high content of oxygenated compounds with a diverse array of different chemical functionalities. Here, we performed a chemical reaction to transform the hydroxyl group of the various components in a bio-oil prior to characterisation with ultrahigh resolution mass spectrometry (UHRMS). The derivatisations were first evaluated using twenty lignin-representative standards with different structural features. Our results indicate a highly chemoselective transformation of the hydroxyl group despite the presence of other functional groups. Mono- and di-acetate products were observed in acetone-acetic anhydride (acetone-Ac
Language	English
Publishing date	2023-06-12
Publishing country	England
Document type	Journal Article
ISSN	2046-2069
ISSN (online)	2046-2069
DOI	10.1039/d3ra02779a
Database	MEDical Literature Analysis and Retrieval System OnLINE

Order via subito

This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article: Solvent and Flow Rate Effects on the Observed Compositional Profiles and the Relative Intensities of Radical and Protonated Species in Atmospheric Pressure Photoionization Mass Spectrometry

Thomas, Mary J. / Chan, Ho Yi Holly / Palacio Lozano, Diana Catalina / Barrow, Mark P.

Analytical chemistry. 2022 Mar. 14, v. 94, no. 12

2022

Abstract: Sample preparation and instrument parameters have regularly been demonstrated to impact upon the observed results in atmospheric pressure photoionization, mass spectrometry (MS), and analytical techniques in general but may be overlooked when such ... ...

Abstract	Sample preparation and instrument parameters have regularly been demonstrated to impact upon the observed results in atmospheric pressure photoionization, mass spectrometry (MS), and analytical techniques in general but may be overlooked when such methods are applied to the characterization of real-world samples. An initial investigation into different solvent systems demonstrated that the inclusion of ethyl acetate inverted the ratio of relative intensities of radical and protonated species (R/P). Design of experiments was performed and indicated that the injection flow rate is also a significant factor. The impact of the solvent system and flow rate on signal intensity, the observed compositional profile, and R/P of selected molecular groups is demonstrated further. An inversion of R/P is observed at higher flow rates in solvent systems commonly used in petroleomics studies, effecting a loss of molecular speciation. The findings presented reiterate the critical importance in considering experimental parameters when interpreting the results of analytical procedures.
Keywords	analytical chemistry ; atmospheric pressure ; ethyl acetate ; mass spectrometry ; solvents
Language	English
Dates of publication	2022-0314
Size	p. 4954-4960.
Publishing place	American Chemical Society
Document type	Article
ZDB-ID	1508-8
ISSN	1520-6882 ; 0003-2700
ISSN (online)	1520-6882
ISSN	0003-2700
DOI	10.1021/acs.analchem.1c03463
Database	NAL-Catalogue (AGRICOLA)

In stock of ZB MED Bonn / Germany

Z 4' 52/94: Show issues
Z 2.9: Show issues

Order via subito

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Details ▾
- See ZB MED holdings
- Order with fees

Article ; Online: Solvent and Flow Rate Effects on the Observed Compositional Profiles and the Relative Intensities of Radical and Protonated Species in Atmospheric Pressure Photoionization Mass Spectrometry.

Thomas, Mary J / Chan, Ho Yi Holly / Palacio Lozano, Diana Catalina / Barrow, Mark P

Analytical chemistry

2022 Volume 94, Issue 12, Page(s) 4954–4960

Abstract	Sample preparation and instrument parameters have regularly been demonstrated to impact upon the observed results in atmospheric pressure photoionization, mass spectrometry (MS), and analytical techniques in general but may be overlooked when such methods are applied to the characterization of real-world samples. An initial investigation into different solvent systems demonstrated that the inclusion of ethyl acetate inverted the ratio of relative intensities of radical and protonated species (R/P). Design of experiments was performed and indicated that the injection flow rate is also a significant factor. The impact of the solvent system and flow rate on signal intensity, the observed compositional profile, and R/P of selected molecular groups is demonstrated further. An inversion of R/P is observed at higher flow rates in solvent systems commonly used in petroleomics studies, effecting a loss of molecular speciation. The findings presented reiterate the critical importance in considering experimental parameters when interpreting the results of analytical procedures.
MeSH term(s)	Atmospheric Pressure ; Mass Spectrometry/methods ; Solvents/chemistry
Chemical Substances	Solvents
Language	English
Publishing date	2022-03-14
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	1508-8
ISSN	1520-6882 ; 0003-2700
ISSN (online)	1520-6882
ISSN	0003-2700
DOI	10.1021/acs.analchem.1c03463
Database	MEDical Literature Analysis and Retrieval System OnLINE

In stock of ZB MED Cologne/Königswinter

Zs.A 4033: Show issues

Location:
Je nach Verfügbarkeit (siehe Angabe bei Bestand)
bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
Jg. 1995 - 2021: Lesesall (2.OG)
ab Jg. 2022: Lesesaal (EG)

Order via subito

Details ▾
- See ZB MED holdings
- Order with fees

Article: Characterization of Mineral and Synthetic Base Oils by Gas Chromatography-Mass Spectrometry and Fourier Transform Ion Cyclotron Resonance Mass Spectrometry.

Lee, Shinjong / Palacio Lozano, Diana Catalina / Jones, Hugh E / Shin, Kyongsik / Barrow, Mark P

Energy & fuels : an American Chemical Society journal

2022 Volume 36, Issue 22, Page(s) 13518–13525

Abstract: Base oil is a main component of engine oil that enables smooth operation of an internal combustion engine. There are two types of base oils, such as mineral oil and synthetic oil. In this study, Fourier transform ion cyclotron resonance mass spectrometry ...

Abstract	Base oil is a main component of engine oil that enables smooth operation of an internal combustion engine. There are two types of base oils, such as mineral oil and synthetic oil. In this study, Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) and gas chromatography-mass spectrometry (GC-MS) were used to characterize the base oils. One difficulty in analyzing base oils using MS is that the ionization of alkanes can be problematic due to low ionization efficiencies and the predominance of fragmentation. Despite these limitations, the combination of GC-MS and FT-ICR MS data can provide qualitative insights into the composition differences for these various sample types. The distinctive total ion chromatogram obtained by GC-MS of the different base oils allowed the classification of mineral oil from synthetic oil. The additional structural characteristics of paraffinic compounds were also inferred by GC-MS. FT-ICR MS coupled to two different ionization methods, atmospheric pressure photoionization (APPI) and atmospheric pressure chemical ionization (APCI), was tested for the analysis of base oils. It was determined that APPI was suitable for the analysis of aliphatic hydrocarbon compounds, where APPI minimizes the decomposition of hydrocarbon compounds compared to atmospheric pressure chemical ionization. Using APPI FT-ICR MS, the components of the oils were characterized, including not only paraffinic compounds but also cyclic compounds. In addition, the alpha olefin monomer of the synthetic oil was determined, and the homogeneity of the branched compound of the synthetic base oil was confirmed using GC-MS and FT-ICR MS results.
Language	English
Publishing date	2022-11-02
Publishing country	United States
Document type	Journal Article
ZDB-ID	1483539-3
ISSN	1520-5029 ; 0887-0624
ISSN (online)	1520-5029
ISSN	0887-0624
DOI	10.1021/acs.energyfuels.2c02437
Database	MEDical Literature Analysis and Retrieval System OnLINE

Order via subito

Article ; Online: Analytical chemistry solutions to hazard evaluation of petroleum refining products.

Roman-Hubers, Alina T / Cordova, Alexandra C / Barrow, Mark P / Rusyn, Ivan

Regulatory toxicology and pharmacology : RTP

2022 Volume 137, Page(s) 105310

Abstract: Products of petroleum refining are substances that are both complex and variable. These substances are produced and distributed in high volumes; therefore, they are heavily scrutinized in terms of their potential hazards and risks. Because of inherent ... ...

Abstract	Products of petroleum refining are substances that are both complex and variable. These substances are produced and distributed in high volumes; therefore, they are heavily scrutinized in terms of their potential hazards and risks. Because of inherent compositional complexity and variability, unique challenges exist in terms of their registration and evaluation. Continued dialogue between the industry and the decision-makers has revolved around the most appropriate approach to fill data gaps and ensure safe use of these substances. One of the challenging topics has been the extent of chemical compositional characterization of products of petroleum refining that may be necessary for substance identification and hazard evaluation. There are several novel analytical methods that can be used for comprehensive characterization of petroleum substances and identification of most abundant constituents. However, translation of the advances in analytical chemistry to regulatory decision-making has not been as evident. Therefore, the goal of this review is to bridge the divide between the science of chemical characterization of petroleum and the needs and expectations of the decision-makers. Collectively, mutual appreciation of the regulatory guidance and the realities of what information these new methods can deliver should facilitate the path forward in ensuring safety of the products of petroleum refining.
MeSH term(s)	Petroleum/toxicity
Chemical Substances	Petroleum
Language	English
Publishing date	2022-12-05
Publishing country	Netherlands
Document type	Journal Article ; Review
ZDB-ID	604672-1
ISSN	1096-0295 ; 0273-2300
ISSN (online)	1096-0295
ISSN	0273-2300
DOI	10.1016/j.yrtph.2022.105310
Database	MEDical Literature Analysis and Retrieval System OnLINE

Full text online

Accessible to users with ZB MED library card

In stock of ZB MED Cologne/Königswinter

Zs.A 1711: Show issues

Location:
Je nach Verfügbarkeit (siehe Angabe bei Bestand)
bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
Jg. 1995 - 2021: Lesesall (1.OG)
ab Jg. 2022: Lesesaal (EG)

Order via subito

Details ▾

Article ; Online: Characterizing lignins from various sources and treatment processes after optimized sample preparation techniques and analysis via ESI-HRMS and custom mass defect software tools.

Letourneau, Dane R / Marzullo, Bryan P / Alexandridou, Anastasia / Barrow, Mark P / O'Connor, Peter B / Volmer, Dietrich A

Analytical and bioanalytical chemistry

2023 Volume 415, Issue 27, Page(s) 6663–6675

Abstract: Sample preparation of complex, natural mixtures such as lignin prior to mass spectrometry analysis, however minimal, is a critical step in ensuring accurate and interference-free results. Modern shotgun-MS techniques, where samples are directly injected ... ...

Abstract	Sample preparation of complex, natural mixtures such as lignin prior to mass spectrometry analysis, however minimal, is a critical step in ensuring accurate and interference-free results. Modern shotgun-MS techniques, where samples are directly injected into a high-resolution mass spectrometer (HRMS) with no prior separation, usually still require basic sample pretreatment such as filtration and appropriate solvents for full dissolution and compatibility with atmospheric pressure ionization interfaces. In this study, sample preparation protocols have been established for a unique sample set consisting of a wide variety of degraded lignin samples from numerous sources and treatment processes. The samples were analyzed via electrospray (ESI)-HRMS in negative and positive ionization modes. The resulting information-rich HRMS datasets were then transformed into the mass defect space with custom R scripts as well as the open-source Constellation software as an effective way to visualize changes between the samples due to the sample preparation and ionization conditions as well as a starting point for comprehensive characterization of these varied sample sets. Optimized conditions for the four investigated lignins are proposed for ESI-HRMS analysis for the first time, giving an excellent starting point for future studies seeking to better characterize and understand these complex mixtures.
Language	English
Publishing date	2023-09-16
Publishing country	Germany
Document type	Journal Article
ZDB-ID	201093-8
ISSN	1618-2650 ; 0016-1152 ; 0372-7920
ISSN (online)	1618-2650
ISSN	0016-1152 ; 0372-7920
DOI	10.1007/s00216-023-04942-x
Database	MEDical Literature Analysis and Retrieval System OnLINE

Full text online

Accessible to users with ZB MED library card

In stock of ZB MED Bonn / Germany

Z 4' 69/97: Show issues
Archiv 3: Show issues
Z 9.4: Show issues

Order via subito

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Details ▾

Article: Investigating the Influence of n-Heptane versus n-Nonane upon the Extraction of Asphaltenes

Alostad, Latifa K. / Palacio Lozano, Diana Catalina / Gannon, Benedict / Downham, Rory P. / Jones, Hugh E. / Barrow, Mark P.

Energy & fuels. 2022 Aug. 01, v. 36, no. 16

2022

Abstract: The composition of asphaltenes is of interest due to the challenges they pose for industry and their high complexity, encompassing a range of heteroatom contents, molecular weights, double bond equivalents (DBEs), and structural motifs. They are well- ... ...

Abstract	The composition of asphaltenes is of interest due to the challenges they pose for industry and their high complexity, encompassing a range of heteroatom contents, molecular weights, double bond equivalents (DBEs), and structural motifs. They are well-known for aggregating above critical concentrations, hindering the upstream and downstream processes. Asphaltenes are defined by solubility, as they are insoluble in light paraffins such as n-heptane and soluble in aromatic solvents such as toluene. Today, enormous efforts are being invested into the characterization of asphaltenes to shed light into their structural profiles to benefit the petroleum industry and environmental sustainability. Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) provides molecular level analysis with unparalleled mass resolving power and mass accuracy, which is vital for the characterization of inherently complex crude oils and their asphaltene fractions. The aim of this research is to elucidate and compare the compositional profiles of asphaltene fractions of two petroleum samples, fractioned through two approaches: using n-heptane, as is typical practice, and n-nonane, for the purpose of testing extraction using higher molecular weight alkanes. The results highlight that the choice of solvents does indeed influence the accessibility of different species and therefore changes the observed molecular profiles of the extracted asphaltenes. n-Heptane afforded broader contributions of different heteroatomic classes and greater carbon number ranges of the observed components; the DBE distribution vs carbon number profiles were different, where the extracts produced using n-nonane displayed a greater prevalence of lower DBE species.
Keywords	asphaltenes ; carbon ; energy ; environmental sustainability ; heptane ; industry ; mass spectrometry ; molecular weight ; petroleum ; solubility ; toluene
Language	English
Dates of publication	2022-0801
Size	p. 8663-8673.
Publishing place	American Chemical Society
Document type	Article
ZDB-ID	1483539-3
ISSN	1520-5029 ; 0887-0624
ISSN (online)	1520-5029
ISSN	0887-0624
DOI	10.1021/acs.energyfuels.2c01168
Database	NAL-Catalogue (AGRICOLA)

Order via subito

Article: Unlocking the potential of biofuels via reaction pathways in van Krevelen diagrams

Palacio Lozano, Diana Catalina / Jones, Hugh E. / Ramirez Reina, Tomas / Volpe, Roberto / Barrow, Mark P.

Green chemistry. 2021 Nov. 16, v. 23, no. 22

2021

Abstract: Production of fuels and targeted chemicals from biomass represents a current challenge. Pyrolysis of biomass generates liquid bio-oils but these are highly complex mixtures. In order to obtain the desired products, optimized reaction conditions are ... ...

Abstract	Production of fuels and targeted chemicals from biomass represents a current challenge. Pyrolysis of biomass generates liquid bio-oils but these are highly complex mixtures. In order to obtain the desired products, optimized reaction conditions are required and this, in turn, drives the need for a fundamental understanding of the complex reaction network. Bio-oils are a complex mixture of thousands of individual molecular compositions, with differing numbers of carbon, hydrogen, nitrogen, and oxygen atoms (c, h, n, and o, respectively). The compositional spaces of such complex mixtures with high oxygen contents are commonly plotted using van Krevelen diagrams, where the H/C versus O/C ratios are displayed. For a bio-oil to be effectively used in engines, further upgrading is necessary to drive the compositions towards low oxygen and high hydrogen content (thus, low O/C and high H/C values). Here, we propose reaction vectors in van Krevelen diagrams to outline the possible reaction routes that favour the production of molecules with increased energy density, using examples of bio-oils produced from citrus waste (lemon and orange peel) and olive pulp. When reactions such as the addition or loss of CO, CO₂, CH₄, and H₂O occur, a displacement of the compositions of molecules in terms of H/C and O/C coordinates is observed. The direction and magnitude of the displacement along each axis in van Krevelen diagrams depends upon the specific reaction route and the elemental content of each molecule. As a consequence of the wide diversity of compositions, different reaction routes are suggested that include multi-step upgrading processes, including hydrogenation and the elimination of oxygen in the form of CO and CO₂. The detailed molecular composition of the starting material, plotted in van Krevelen diagrams for visualization, paves the way for greater insight into potential reaction pathways for components within these highly complex mixtures. In turn, the equations proposed hold potential to inform future production strategies, increasing the energy density of bio-oils whilst also reducing the undesirable char formation.
Keywords	Citrus ; biofuels ; biomass ; carbon ; carbon dioxide ; energy density ; green chemistry ; hydrogen ; hydrogenation ; lemons ; liquids ; nitrogen ; olive pulp ; orange peels ; oxygen ; pyrolysis ; wastes
Language	English
Dates of publication	2021-1116
Size	p. 8949-8963.
Publishing place	The Royal Society of Chemistry
Document type	Article
ZDB-ID	2006274-6
ISSN	1463-9270 ; 1463-9262
ISSN (online)	1463-9270
ISSN	1463-9262
DOI	10.1039/d1gc01796a
Database	NAL-Catalogue (AGRICOLA)

Order via subito

Article ; Online: Multimodal Tandem Mass Spectrometry Techniques for the Analysis of Phosphopeptides.

Paris, Johanna / Theisen, Alina / Marzullo, Bryan P / Haris, Anisha / Morgan, Tomos E / Barrow, Mark P / O'Hara, John / O'Connor, Peter B

Journal of the American Society for Mass Spectrometry

2022 Volume 33, Issue 7, Page(s) 1126–1133

Abstract: Collisionally activated dissociation (CAD), infrared multiphoton dissociation (IRMPD), ultraviolet photodissociation (UVPD), electron capture dissociation and electron detachment dissociation (EDD) experiments were conducted on a set of phosphopeptides, ... ...

Abstract	Collisionally activated dissociation (CAD), infrared multiphoton dissociation (IRMPD), ultraviolet photodissociation (UVPD), electron capture dissociation and electron detachment dissociation (EDD) experiments were conducted on a set of phosphopeptides, in a Fourier transform ion cyclotron resonance mass spectrometer. The fragmentation patterns were compared and varied according to the fragmentation mechanisms and the composition of the peptides. CAD and IRMPD produced similar fragmentation profiles of the phosphopeptides, while UVPD produced a large number of complementary fragments. Electron-based dissociation techniques displayed lower fragmentation efficiencies, despite retaining the labile phosphate group, and drastically different fragmentation profiles. EDD produced complex spectra whose interpretation proved challenging.
MeSH term(s)	Cyclotrons ; Electrons ; Fourier Analysis ; Phosphopeptides/chemistry ; Tandem Mass Spectrometry/methods
Chemical Substances	Phosphopeptides
Language	English
Publishing date	2022-05-23
Publishing country	United States
Document type	Journal Article
ZDB-ID	1073671-2
ISSN	1879-1123 ; 1044-0305
ISSN (online)	1879-1123
ISSN	1044-0305
DOI	10.1021/jasms.1c00353
Database	MEDical Literature Analysis and Retrieval System OnLINE

In stock of ZB MED Cologne/Königswinter

Zs.A 4618: Show issues			Location: Je nach Verfügbarkeit (siehe Angabe bei Bestand) bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular Jg. 1995 - 2021: Lesesall (2.OG) ab Jg. 2022: Lesesaal (EG)
Zs.MO 241: Show issues

Order via subito

Details ▾
- See ZB MED holdings
- Order with fees

Article ; Online: Fine Structure in Isotopic Peak Distributions Measured Using Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: A Comparison between an Infinity ICR Cell and a Dynamically Harmonized ICR Cell.

Xu, Jingsha / Li, Meng / Marzullo, Bryan / Wootton, Christopher A / Barrow, Mark P / O'Connor, Peter B

Journal of the American Society for Mass Spectrometry

2022 Volume 33, Issue 8, Page(s) 1499–1509

Abstract: The fine structure of isotopic peak distributions of glutathione in mass spectra is measured using Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) at 12 and 15 T magnetic field, with an infinity cell and a dynamically harmonized ... ...

Abstract	The fine structure of isotopic peak distributions of glutathione in mass spectra is measured using Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) at 12 and 15 T magnetic field, with an infinity cell and a dynamically harmonized cell (DHC) respectively. The resolved peaks in the fine structure of glutathione consist of
MeSH term(s)	Calibration ; Cyclotrons ; Fourier Analysis ; Glutathione ; Mass Spectrometry/methods
Chemical Substances	Glutathione (GAN16C9B8O)
Language	English
Publishing date	2022-06-28
Publishing country	United States
Document type	Journal Article
ZDB-ID	1073671-2
ISSN	1879-1123 ; 1044-0305
ISSN (online)	1879-1123
ISSN	1044-0305
DOI	10.1021/jasms.2c00093
Database	MEDical Literature Analysis and Retrieval System OnLINE

In stock of ZB MED Cologne/Königswinter

Zs.A 4618: Show issues			Location: Je nach Verfügbarkeit (siehe Angabe bei Bestand) bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular Jg. 1995 - 2021: Lesesall (2.OG) ab Jg. 2022: Lesesaal (EG)
Zs.MO 241: Show issues

Order via subito

Details ▾
- See ZB MED holdings
- Order with fees

To top

More links

Kategorien

Order via subito

Inter-library loan at ZB MED

More links

Kategorien

In stock of ZB MED Bonn / Germany

Order via subito

Inter-library loan at ZB MED

More links

Kategorien

In stock of ZB MED Cologne/Königswinter

Order via subito

More links

Kategorien

Order via subito

Full text online

More links

Kategorien

In stock of ZB MED Cologne/Königswinter

Order via subito

Full text online

More links

Kategorien

In stock of ZB MED Bonn / Germany

Order via subito

Inter-library loan at ZB MED

More links

Kategorien

Order via subito

More links

Kategorien

Order via subito

More links

Kategorien

In stock of ZB MED Cologne/Königswinter

Order via subito

More links

Kategorien

In stock of ZB MED Cologne/Königswinter

Order via subito