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Article ; Online: Speciation of Phosphorus in Pet Foods by Solid-State

Yu, Ping / Marshall, James W / Sadek, Paul / Walton, Jeffrey H

Journal of agricultural and food chemistry

2023 Volume 71, Issue 22, Page(s) 8602–8612

Abstract: Solid-state magic angle ... ...

Abstract	Solid-state magic angle spinning
MeSH term(s)	Phosphorus/chemistry ; Magnetic Resonance Spectroscopy/methods
Chemical Substances	Phosphorus (27YLU75U4W)
Language	English
Publishing date	2023-05-25
Publishing country	United States
Document type	Journal Article
ZDB-ID	241619-0
ISSN	1520-5118 ; 0021-8561
ISSN (online)	1520-5118
ISSN	0021-8561
DOI	10.1021/acs.jafc.2c07339
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Article ; Online: Open Search of Peptide Glycation Products from Tandem Mass Spectra.

Berger, Michelle T / Hemmler, Daniel / Diederich, Philippe / Rychlik, Michael / Marshall, James W / Schmitt-Kopplin, Philippe

Analytical chemistry

2022 Volume 94, Issue 15, Page(s) 5953–5961

Abstract: Identification of chemically modified peptides in mass spectrometry (MS)-based glycation studies is a crucial yet challenging task. There is a need to establish a mode for matching tandem mass spectrometry (MS/MS) data, allowing for both known and ... ...

Abstract	Identification of chemically modified peptides in mass spectrometry (MS)-based glycation studies is a crucial yet challenging task. There is a need to establish a mode for matching tandem mass spectrometry (MS/MS) data, allowing for both known and unknown peptide glycation modifications. We present an open search approach that uses classic and modified peptide fragment ions. The latter are shifted by the mass delta of the modification. Both provide key structural information that can be used to assess the peptide core structure of the glycation product. We also leverage redundant neutral losses from the modification side chain, introducing a third ion class for matching referred to as characteristic fragment ions. We demonstrate that peptide glycation product MS/MS spectra contain multidimensional information and that most often, more than half of the spectral information is ignored if no attempt is made to use a multi-step matching algorithm. Compared to regular and/or modified peptide ion matching, our triple-ion strategy significantly increased the median interpretable fraction of the glycation product MS/MS spectra. For reference, we apply our approach for Amadori product characterization and identify all established diagnostic ions automatically. We further show how this method effectively applies the open search concept and allows for optimized elucidation of unknown structures by presenting two hitherto undescribed peptide glycation modifications with a delta mass of 102.0311 and 268.1768 Da. We characterize their fragmentation signature by integration with isotopically labeled glycation products, which provides high validity for non-targeted structure identification.
MeSH term(s)	Glycosylation ; Ions ; Peptide Fragments ; Peptides/chemistry ; Tandem Mass Spectrometry/methods
Chemical Substances	Ions ; Peptide Fragments ; Peptides
Language	English
Publishing date	2022-04-07
Publishing country	United States
Document type	Journal Article
ZDB-ID	1508-8
ISSN	1520-6882 ; 0003-2700
ISSN (online)	1520-6882
ISSN	0003-2700
DOI	10.1021/acs.analchem.2c00388
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Article: Open Search of Peptide Glycation Products from Tandem Mass Spectra

Berger, Michelle T. / Hemmler, Daniel / Diederich, Philippe / Rychlik, Michael / Marshall, James W. / Schmitt-Kopplin, Philippe

Analytical chemistry. 2022 Apr. 07, v. 94, no. 15

2022

Abstract	Identification of chemically modified peptides in mass spectrometry (MS)-based glycation studies is a crucial yet challenging task. There is a need to establish a mode for matching tandem mass spectrometry (MS/MS) data, allowing for both known and unknown peptide glycation modifications. We present an open search approach that uses classic and modified peptide fragment ions. The latter are shifted by the mass delta of the modification. Both provide key structural information that can be used to assess the peptide core structure of the glycation product. We also leverage redundant neutral losses from the modification side chain, introducing a third ion class for matching referred to as characteristic fragment ions. We demonstrate that peptide glycation product MS/MS spectra contain multidimensional information and that most often, more than half of the spectral information is ignored if no attempt is made to use a multi-step matching algorithm. Compared to regular and/or modified peptide ion matching, our triple-ion strategy significantly increased the median interpretable fraction of the glycation product MS/MS spectra. For reference, we apply our approach for Amadori product characterization and identify all established diagnostic ions automatically. We further show how this method effectively applies the open search concept and allows for optimized elucidation of unknown structures by presenting two hitherto undescribed peptide glycation modifications with a delta mass of 102.0311 and 268.1768 Da. We characterize their fragmentation signature by integration with isotopically labeled glycation products, which provides high validity for non-targeted structure identification.
Keywords	algorithms ; analytical chemistry ; glycation ; isotope labeling ; peptides ; tandem mass spectrometry
Language	English
Dates of publication	2022-0407
Size	p. 5953-5961.
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.2c00388
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Article ; Online: Molecular characterization of sequence-driven peptide glycation.

Berger, Michelle T / Hemmler, Daniel / Walker, Alesia / Rychlik, Michael / Marshall, James W / Schmitt-Kopplin, Philippe

Scientific reports

2021 Volume 11, Issue 1, Page(s) 13294

Abstract: Peptide glycation is an important, yet poorly understood reaction not only found in food but also in biological systems. The enormous heterogeneity of peptides and the complexity of glycation reactions impeded large-scale analysis of peptide derived ... ...

Abstract	Peptide glycation is an important, yet poorly understood reaction not only found in food but also in biological systems. The enormous heterogeneity of peptides and the complexity of glycation reactions impeded large-scale analysis of peptide derived glycation products and to understand both the contributing factors and how this affects the biological activity of peptides. Analyzing time-resolved Amadori product formation, we here explored site-specific glycation for 264 peptides. Intensity profiling together with in-depth computational sequence deconvolution resolved differences in peptide glycation based on microheterogeneity and revealed particularly reactive peptide collectives. These peptides feature potentially important sequence patterns that appear in several established bio- and sensory-active peptides from independent sources, which suggests that our approach serves system-wide applicability. We generated a pattern peptide map and propose that in peptide glycation the herein identified molecular checkpoints can be used as indication of sequence reactivity.
MeSH term(s)	Amino Acid Sequence ; Gas Chromatography-Mass Spectrometry ; Humans ; Mass Spectrometry ; Monosaccharides/metabolism ; Peptides/genetics ; Peptides/metabolism
Chemical Substances	Monosaccharides ; Peptides
Language	English
Publishing date	2021-06-24
Publishing country	England
Document type	Journal Article
ZDB-ID	2615211-3
ISSN	2045-2322 ; 2045-2322
ISSN (online)	2045-2322
ISSN	2045-2322
DOI	10.1038/s41598-021-92413-7
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Article ; Online: The role of peroxiredoxin 1 in redox sensing and transducing.

Ledgerwood, Elizabeth C / Marshall, James W A / Weijman, Johannes F

Archives of biochemistry and biophysics

2017 Volume 617, Page(s) 60–67

Abstract: Peroxiredoxin 1 is a member of the ubiquitous peroxiredoxin family of thiol peroxidases that catalyse the reduction of peroxides. In recent years eukaryotic peroxiredoxins have emerged as a critical component of cellular redox signalling, particularly in ...

Abstract	Peroxiredoxin 1 is a member of the ubiquitous peroxiredoxin family of thiol peroxidases that catalyse the reduction of peroxides. In recent years eukaryotic peroxiredoxins have emerged as a critical component of cellular redox signalling, particularly in response to alterations in production of hydrogen peroxide. Peroxiredoxins are exquisitely sensitive to oxidation by hydrogen peroxide making them key peroxide sensing enzymes within cells. Evidence gathered over the last decade suggests that in addition to sensing the redox signal, peroxiredoxins have a major role in transducing this signal to downstream signalling proteins, ultimately contributing to regulation of diverse cellular processes including proliferation, differentiation and apoptosis. In this review we present the three current models for the sensing and signal transducing roles of peroxiredoxins, with a specific focus on mammalian peroxiredoxin 1. The evidence for each mechanism is discussed and areas for future work are identified.
MeSH term(s)	Animals ; Apoptosis ; Catalysis ; Cell Differentiation ; Cell Proliferation ; Humans ; Hydrogen Peroxide/metabolism ; Kinetics ; Oxidation-Reduction ; Peroxiredoxin III/metabolism ; Peroxiredoxins/metabolism ; Protein Multimerization ; Protein Processing, Post-Translational ; Protein Structure, Quaternary ; Protein Structure, Tertiary ; Rats ; Signal Transduction
Chemical Substances	Hydrogen Peroxide (BBX060AN9V) ; PRDX1 protein, human (EC 1.11.1.15) ; PRDX3 protein, human (EC 1.11.1.15) ; Peroxiredoxin III (EC 1.11.1.15) ; Peroxiredoxins (EC 1.11.1.15)
Language	English
Publishing date	2017-03-01
Publishing country	United States
Document type	Journal Article ; Review
ZDB-ID	523-x
ISSN	1096-0384 ; 0003-9861
ISSN (online)	1096-0384
ISSN	0003-9861
DOI	10.1016/j.abb.2016.10.009
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Article ; Online: Comparisons of In Vitro and In Vivo Digestibility Assays for Phosphorus in Feline Diets and Associations with Dietary Nutrient Content.

Soutar, Lyndsay / Coltherd, Jennifer C / Steele, Victoria R / Staunton, Ruth / Carvell-Miller, Laura / Hughes, Kevin R / Bakke, Anne Marie / Marshall, James W

Journal of agricultural and food chemistry

2021 Volume 69, Issue 36, Page(s) 10688–10699

Abstract: Phosphorus (P) is an essential nutrient; however, potential health impacts of high dietary levels of added soluble, highly bioavailable P salts especially are a concern. P sources with lower bioavailability are considered safer. Yet, speciation of ... ...

Abstract	Phosphorus (P) is an essential nutrient; however, potential health impacts of high dietary levels of added soluble, highly bioavailable P salts especially are a concern. P sources with lower bioavailability are considered safer. Yet, speciation of different P sources to assess diets' risk to health is challenging. This investigation tested the value of in vitro water extraction and digestion assays to predict in vivo P apparent bioavailability/digestibility in feline diets. Thirty wet (
MeSH term(s)	Animal Feed/analysis ; Animal Nutritional Physiological Phenomena ; Animals ; Cats ; Diet/veterinary ; Digestion ; Nutrients ; Phosphorus ; Phosphorus, Dietary
Chemical Substances	Phosphorus, Dietary ; Phosphorus (27YLU75U4W)
Language	English
Publishing date	2021-09-02
Publishing country	United States
Document type	Journal Article
ZDB-ID	241619-0
ISSN	1520-5118 ; 0021-8561
ISSN (online)	1520-5118
ISSN	0021-8561
DOI	10.1021/acs.jafc.1c03308
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Article: Comparisons of In Vitro and In Vivo Digestibility Assays for Phosphorus in Feline Diets and Associations with Dietary Nutrient Content

Soutar, Lyndsay / Coltherd, Jennifer C. / Steele, Victoria R. / Staunton, Ruth / Carvell-Miller, Laura / Hughes, Kevin R. / Bakke, Anne Marie / Marshall, James W.

Journal of agricultural and food chemistry. 2021 Sept. 02, v. 69, no. 36

2021

Abstract	Phosphorus (P) is an essential nutrient; however, potential health impacts of high dietary levels of added soluble, highly bioavailable P salts especially are a concern. P sources with lower bioavailability are considered safer. Yet, speciation of different P sources to assess diets’ risk to health is challenging. This investigation tested the value of in vitro water extraction and digestion assays to predict in vivo P apparent bioavailability/digestibility in feline diets. Thirty wet (n = 18) and dry (n = 12) format experimental and commercial cat foods were analyzed for nutrient content. Triplicate samples were subjected to in vitro water extraction, single-phase acidic (gastric; G) digestion, and dual-phase gastric and small intestinal (G-SI) digestion assays. Soluble and insoluble P were determined in the supernatant and pellet, respectively. A subset of the diets (seven wet, nine dry diets) was fed to healthy, adult cats (n = 7–24) to determine in vivo apparent P digestibility. Information on the soluble P salt sources and their contribution to total dietary P was available for some diets. Associations between data from the different in vitro assays and in vivo digestibility trials and the influence of different diet parameters were obtained using Pearson correlation and linear regression modeling. The % soluble P obtained from G-SI digestion assay correlated well with in vivo apparent P digestibility for wet (Pearson coefficient 0.926, p = 0.003), but not for dry diets (Pearson coefficient −0.074, p = 0.849). In contrast, the % soluble P determined by water extraction correlated well with the % soluble P salt contribution to total P for dry (Pearson coefficient 0.901, p < 0.001), but not for wet diets (Pearson coefficient −0.407, p = 0.365). Thus, 20 min water extraction can be used to predict soluble P salt content in dry diets; however, differing Ca:P ratios and water solubility of the P sources may affect the outcome and false-positive results can occur. The G-SI digestion assay employed can also be used to predict in vivo P digestibility. However, again, diet format, Ca:P ratios in diets, and possibly other factors can impact the results. Thus, data from in vitro assays to assess P sources and bioavailability need to be interpreted with care.
Keywords	adults ; bioavailability ; cats ; diet ; digestibility ; digestion ; food chemistry ; food composition ; intestines ; nutrient content ; phosphorus ; regression analysis ; risk ; salt content ; water solubility
Language	English
Dates of publication	2021-0902
Size	p. 10688-10699.
Publishing place	American Chemical Society
Document type	Article
ZDB-ID	241619-0
ISSN	1520-5118 ; 0021-8561
ISSN (online)	1520-5118
ISSN	0021-8561
DOI	10.1021/acs.jafc.1c03308
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Article ; Online: Simulated Sunlight Selectively Modifies Maillard Reaction Products in a Wide Array of Chemical Reactions.

Hemmler, Daniel / Gonsior, Michael / Powers, Leanne C / Marshall, James W / Rychlik, Michael / Taylor, Andrew J / Schmitt-Kopplin, Philippe

Chemistry (Weinheim an der Bergstrasse, Germany)

2019 Volume 25, Issue 57, Page(s) 13208–13217

Abstract: The photochemical transformation of Maillard reaction products (MRPs) under simulated sunlight into mostly unexplored photoproducts is reported herein. Non-enzymatic glycation of amino acids leads to a heterogeneous class of intermediates with extreme ... ...

Abstract	The photochemical transformation of Maillard reaction products (MRPs) under simulated sunlight into mostly unexplored photoproducts is reported herein. Non-enzymatic glycation of amino acids leads to a heterogeneous class of intermediates with extreme chemical diversity, which is of particular relevance in processed and stored food products as well as in diabetic and age-related protein damage. Here, three amino acids (lysine, arginine, and histidine) were reacted with ribose at 100 °C in water for ten hours. Exposing these model systems to simulated sunlight led to a fast decay of MRPs. The photodegradation of MRPs and the formation of new compounds have been studied by fluorescence spectroscopy and nontargeted (ultra)high-resolution mass spectrometry. Photoreactions showed strong selectivity towards the degradation of electron-rich aromatic heterocycles, such as pyrroles and pyrimidines. The data show that oxidative cleavage mechanisms dominate the formation of photoproducts. The photochemical transformations differed fundamentally from "traditional" thermal Maillard reactions and indicated a high amino acid specificity.
Language	English
Publishing date	2019-09-13
Publishing country	Germany
Document type	Journal Article
ZDB-ID	1478547-X
ISSN	1521-3765 ; 0947-6539
ISSN (online)	1521-3765
ISSN	0947-6539
DOI	10.1002/chem.201902804
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Article ; Online: Insights into the Chemistry of Non-Enzymatic Browning Reactions in Different Ribose-Amino Acid Model Systems.

Hemmler, Daniel / Roullier-Gall, Chloé / Marshall, James W / Rychlik, Michael / Taylor, Andrew J / Schmitt-Kopplin, Philippe

Scientific reports

2018 Volume 8, Issue 1, Page(s) 16879

Abstract: Reactions between sugars and amino acids in the Maillard reaction produce a multitude of compounds through interconnected chemical pathways. The course of the pathways changes depending on the nature of the amino acids and sugars as well as the ... ...

Abstract	Reactions between sugars and amino acids in the Maillard reaction produce a multitude of compounds through interconnected chemical pathways. The course of the pathways changes depending on the nature of the amino acids and sugars as well as the processing conditions (e.g. temperature, water activity). Some partial pathways have been elucidated using labelled precursors but the process is very time intensive. Here, we use rapid, non-targeted analysis with Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) to deliver the molecular formulae and ion intensities of the compounds generated from reaction of four amino acids with ribose (10 h at 100 °C) to study the effect of amino acid side chains on the reaction pathways. Using van Krevelen diagrams, known chemical changes during the reaction (e.g. dehydration or decarboxylation) can be studied. Comparison of the data from the four amino acids studied, showed a common pathway, which involved 73 Maillard reaction products (MRPs) where the differences were due only to the nature of the amino acid side chain. From the more than 1400 different molecular formulae found, pathways unique to the amino acids were also identified and the order of reactivity was lysine >cysteine >isoleucine ≈ glycine. While unequivocal identification of the compounds cannot be achieved with FT-ICR-MS, applying known chemical transformations found in the Maillard reaction, not only identifies new and known pathways, but also integrates the MRPs into a general Maillard reaction scheme that better represents the totality of the Maillard reaction.
MeSH term(s)	Amines/chemistry ; Amino Acids/chemistry ; Carbon/chemistry ; Glycation End Products, Advanced/chemistry ; Maillard Reaction ; Models, Chemical ; Ribose/chemistry ; Time Factors ; Ultraviolet Rays
Chemical Substances	Amines ; Amino Acids ; Glycation End Products, Advanced ; Ribose (681HV46001) ; Carbon (7440-44-0)
Language	English
Publishing date	2018-11-15
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2615211-3
ISSN	2045-2322 ; 2045-2322
ISSN (online)	2045-2322
ISSN	2045-2322
DOI	10.1038/s41598-018-34335-5
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Article: Monitoring chemical changes during food sterilisation using ultrahigh resolution mass spectrometry

Marshall, James W / Philippe Schmitt-Kopplin / Nadine Schuetz / Franco Moritz / ChloÃ© Roullier-Gall / Jenny Uhl / Alison Colyer / Lewis L. Jones / Michael Rychlik / Andrew J. Taylor

Food chemistry. 2018 Mar. 01, v. 242

2018

Abstract: Sterilised food products undergo chemical changes during processing that ultimately determine the product quality. To provide detailed information on the chemistry of each stage of a pet-food sterilisation process, a laboratory-scale system was developed, ...

Abstract	Sterilised food products undergo chemical changes during processing that ultimately determine the product quality. To provide detailed information on the chemistry of each stage of a pet-food sterilisation process, a laboratory-scale system was developed, which allowed sampling under the high temperatures and pressures associated with sterilisation. Products from the laboratory-scale system were representative of the factory process. Sample extracts were analysed by Fourier Transform-Ion Cyclotron Resonance-Mass Spectrometry (FT-ICR-MS), which delivered the molecular formulae and ion intensities of the compounds present. Data were examined to determine the coverage of this method, the degree of chemical change occurring during pet food thermal processing, and the level of identification possible with FT-ICR-MS. Data visualisation and statistical analysis identified significant chemical changes in pet food as a result of processing, and allowed tentative identification of the compounds involved. Insights generated using FT-ICR-MS analysis can be confirmed and further explored using conventional, targeted analyses.
Keywords	chemistry ; foods ; heat treatment ; mass spectrometry ; monitoring ; pet foods ; product quality ; statistical analysis ; temperature
Language	English
Dates of publication	2018-0301
Size	p. 316-322.
Publishing place	Elsevier Ltd
Document type	Article
ZDB-ID	243123-3
ISSN	1873-7072 ; 0308-8146
ISSN (online)	1873-7072
ISSN	0308-8146
DOI	10.1016/j.foodchem.2017.09.074
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