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Article ; Online: Impact of Source Conditions on Collision Cross Section Determination by Trapped Ion Mobility Spectrometry.

George, Anaïs C / Schmitz, Isabelle / Colsch, Benoit / Afonso, Carlos / Fenaille, François / Loutelier-Bourhis, Corinne

Journal of the American Society for Mass Spectrometry

2024 Volume 35, Issue 4, Page(s) 696–704

Abstract: Collision cross section (CCS) values determined in ion mobility-mass spectrometry (IM-MS) are increasingly employed as additional descriptors in metabolomics studies. CCS values must therefore be reproducible and the causes of deviations must be ... ...

Abstract	Collision cross section (CCS) values determined in ion mobility-mass spectrometry (IM-MS) are increasingly employed as additional descriptors in metabolomics studies. CCS values must therefore be reproducible and the causes of deviations must be carefully known and controlled. Here, we analyzed lipid standards by trapped ion mobility spectrometry-mass spectrometry (TIMS-MS) to evaluate the effects of solvent and flow rate in flow injection analysis (FIA), as well as electrospray source parameters including nebulizer gas pressure, drying gas flow rate, and temperature, on the ion mobility and CCS values. The stability of ion mobility experiments was studied over 10 h, which established the need for a delay-time of 20 min to stabilize source parameters (mostly pressure and temperature). Modifications of electrospray source parameters induced shifts of ion mobility peaks and even the occurrence of an additional peak in the ion mobility spectra. This behavior could be essentially explained by ion-solvent cluster formation. Changes in source parameters were also found to impact CCS value measurements, resulting in deviations up to 0.8%. However, internal calibration with the Tune Mix calibrant reduced the CCS deviations to 0.1%. Thus, optimization of source parameters is essential to achieve a good desolvation of lipid ions and avoid misinterpretation of peaks in ion mobility spectra due to solvent effects. This work highlights the importance of internal calibration to ensure interoperable CCS values, usable in metabolomics annotation.
Language	English
Publishing date	2024-03-02
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.3c00361
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Article ; Online: Interplatform comparison between three ion mobility techniques for human plasma lipid collision cross sections.

George, Anaïs C / Schmitz, Isabelle / Rouvière, Florent / Alves, Sandra / Colsch, Benoit / Heinisch, Sabine / Afonso, Carlos / Fenaille, François / Loutelier-Bourhis, Corinne

Analytica chimica acta

2024 Volume 1304, Page(s) 342535

Abstract: The implementation of ion mobility spectrometry (IMS) in liquid chromatography-high-resolution mass spectrometry (LC-HRMS) workflows has become a valuable tool for improving compound annotation in metabolomics analyses by increasing peak capacity and by ... ...

Abstract	The implementation of ion mobility spectrometry (IMS) in liquid chromatography-high-resolution mass spectrometry (LC-HRMS) workflows has become a valuable tool for improving compound annotation in metabolomics analyses by increasing peak capacity and by adding a new molecular descriptor, the collision cross section (CCS). Although some studies reported high repeatability and reproducibility of CCS determination and only few studies reported good interplatform agreement for small molecules, standardized protocols are still missing due to the lack of reference CCS values and reference materials. We present a comparison of CCS values of approximatively one hundred lipid species either commercially available or extracted from human plasma. We used three different commercial ion mobility technologies from different laboratories, drift tube IMS (DTIMS), travelling wave IMS (TWIMS) and trapped IMS (TIMS), to evaluate both instrument repeatability and interlaboratory reproducibility. We showed that CCS discrepancies of 0.3% (average) could occur depending on the data processing software tools. Moreover, eleven CCS calibrants were evaluated yielding mean RSD below 2% for eight calibrants, ESI Low concentration tuning mix (Tune Mix) showing the lowest RSD (< 0.5%) in both ion modes. Tune Mix calibrated CCS from the three different IMS instruments proved to be well correlated and highly reproducible (R
MeSH term(s)	Humans ; Reproducibility of Results ; Metabolomics ; Lipids
Chemical Substances	Lipids
Language	English
Publishing date	2024-03-26
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	1483436-4
ISSN	1873-4324 ; 0003-2670
ISSN (online)	1873-4324
ISSN	0003-2670
DOI	10.1016/j.aca.2024.342535
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Article ; Online: A re-calibration procedure for interoperable lipid collision cross section values measured by traveling wave ion mobility spectrometry.

George, Anaïs C / Schmitz-Afonso, Isabelle / Marie, Vincent / Colsch, Benoit / Fenaille, François / Afonso, Carlos / Loutelier-Bourhis, Corinne

Analytica chimica acta

2022 Volume 1226, Page(s) 340236

Abstract: Collision cross sections (CCS) have been described as relevant molecular descriptors in metabolomics and lipidomics analyses for ascertaining compound identity. Ion mobility spectrometry (IMS) allows to determine CCS with different techniques, such as ... ...

Abstract	Collision cross sections (CCS) have been described as relevant molecular descriptors in metabolomics and lipidomics analyses for ascertaining compound identity. Ion mobility spectrometry (IMS) allows to determine CCS with different techniques, such as drift tube ion mobility spectrometry (DTIMS), traveling wave ion mobility spectrometry (TWIMS) or trapped ion mobility spectrometry (TIMS). In contrast with DTIMS where CCS can be obtained directly with measured drift times and mathematical relationship, TWIMS and TIMS techniques require an additional step of calibration to obtain CCS values. However, literature reports significantly disparate CCS values depending on the calibrant used (often more than 10%), as no consensus has been reached to define a universal CCS reference standard or harmonized calibration procedure. Therefore, publicly available CCS databases cannot be regarded as readily interoperable and exchangeable. Here, we performed a comprehensive evaluation of 11 distinct CCS calibrants in a traveling wave ion mobility spectrometry-mass spectrometry (TWIMS-MS) instrument. We showed that, using lipids from plasma as model compounds, CCS determination drastically fluctuates from one calibrant to the other with up to 25% differences, which precludes direct CCS comparison. Using the large panel of calibration curves generated, we showed that any CCS value can be efficiently re-calibrated relatively to the calibration curve made with the widely used Tune Mix solution whatever the calibration procedure originally used. The re-calibrated CCS values for each calibrant constitute a database which allows to correct any deviation on lipid CCS values whatever the calibrant originally used. Resulting corrected CCS values from plasma lipids were thus efficiently matched to those previously reported in the literature (with deviations<2%). Therefore, this work shows that unique and comparable CCS values can be obtained upon re-calibration relatively to Tune Mix CCS values, while also paving the way for the establishment of a universal CCS database of various metabolite or lipid classes.
MeSH term(s)	Calibration ; Ion Mobility Spectrometry/methods ; Lipids ; Mass Spectrometry/methods ; Metabolomics
Chemical Substances	Lipids
Language	English
Publishing date	2022-08-15
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	1483436-4
ISSN	1873-4324 ; 0003-2670
ISSN (online)	1873-4324
ISSN	0003-2670
DOI	10.1016/j.aca.2022.340236
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Article: Metabolomics in the understanding and management of hepatic encephalopathy

Pelle, Juliette / Castelli, Florence A. / Rudler, Marika / Alioua, Imen / Colsch, Benoit / Fenaille, François / Junot, Christophe / Thabut, Dominique / Weiss, Nicolas

Analytical biochemistry. 2022 Jan. 01, v. 636

2022

Abstract: Metabolomics refers to the study of biological components below 1000 Daltons (Da) involved in metabolic pathways as substrates, products or effectors. According to the interconnected metabolic disturbances that have been described in the pathophysiology ... ...

Abstract	Metabolomics refers to the study of biological components below 1000 Daltons (Da) involved in metabolic pathways as substrates, products or effectors. According to the interconnected metabolic disturbances that have been described in the pathophysiology of hepatic encephalopathy (HE), this technique appears to be well adapted to study and better delineate the disease. This review will focus on recent advances in metabolomics in the field of HE. Thus, after a brief overview of the general principles of metabolomics, we will discuss metabolomics as a potentially efficient tool for unraveling new HE pathophysiological insights, biomarkers identification, or as a predicting tool for treatment response or outcome prognosis. Finally, we will give our vision on the prospects offered by metabolomics for improving care of HE patients.
Keywords	biomarkers ; encephalopathy ; metabolomics ; pathophysiology ; prognosis
Language	English
Dates of publication	2022-0101
Publishing place	Elsevier Inc.
Document type	Article
ZDB-ID	1110-1
ISSN	1096-0309 ; 0003-2697
ISSN (online)	1096-0309
ISSN	0003-2697
DOI	10.1016/j.ab.2021.114477
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Article ; Online: Correlative radioimaging and mass spectrometry imaging: a powerful combination to study

Cazier, Hélène / Malgorn, Carole / Georgin, Dominique / Fresneau, Nathalie / Beau, Fabrice / Kostarelos, Kostas / Bussy, Cyrill / Campidelli, Stéphane / Pinault, Mathieu / Mayne-L'Hermite, Martine / Taran, Frédéric / Junot, Christophe / Fenaille, François / Sallustrau, Antoine / Colsch, Benoit

Nanoscale

2023 Volume 15, Issue 11, Page(s) 5510–5518

Abstract: Research on graphene based nanomaterials has flourished in the last decade due their unique properties and emerging socio-economic impact. In the context of their potential exploitation for biomedical applications, there is a growing need for the ... ...

Abstract	Research on graphene based nanomaterials has flourished in the last decade due their unique properties and emerging socio-economic impact. In the context of their potential exploitation for biomedical applications, there is a growing need for the development of more efficient imaging techniques to track the fate of these materials. Herein we propose the first correlative imaging approach based on the combination of radioimaging and mass spectrometry imaging for the detection of Graphene Oxide (GO) labelled with carbon-14 in mice. In this study,
MeSH term(s)	Animals ; Mice ; Graphite/chemistry ; Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization/methods ; Tissue Distribution ; Nanotubes, Carbon ; Carbon Radioisotopes
Chemical Substances	graphene oxide ; Graphite (7782-42-5) ; Nanotubes, Carbon ; Carbon Radioisotopes
Language	English
Publishing date	2023-03-16
Publishing country	England
Document type	Journal Article
ZDB-ID	2515664-0
ISSN	2040-3372 ; 2040-3364
ISSN (online)	2040-3372
ISSN	2040-3364
DOI	10.1039/d2nr06753f
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Article ; Online: Metabolomic profiling of cardiac allografts after controlled circulatory death.

Hautbergue, Thaïs / Laverdure, Florent / Van, Simon Dang / Vallee, Aurelien / Sanchis-Borja, Mateo / Decante, Benoît / Gaillard, Maïra / Junot, Christophe / Fenaille, François / Mercier, Olaf / Colsch, Benoit / Guihaire, Julien

The Journal of heart and lung transplantation : the official publication of the International Society for Heart Transplantation

2023 Volume 42, Issue 7, Page(s) 870–879

Abstract: Background: Assessment of myocardial viability during ex situ heart perfusion (ESHP) is based on the measurement of lactate concentrations. As this provides with limited information, we sought to investigate the metabolic signature associated with ... ...

Abstract	Background: Assessment of myocardial viability during ex situ heart perfusion (ESHP) is based on the measurement of lactate concentrations. As this provides with limited information, we sought to investigate the metabolic signature associated with donation after circulatory death (DCD) and the impact of ESHP on the myocardial metabolome. Methods: Porcine hearts were retrieved either after warm ischemia (DCD group, N = 6); after brain-stem death (BSD group, N = 6); or without DCD nor BSD (Control group, N = 6). Hearts were perfused using normothermic oxygenated blood for 240 minutes. Plasma and myocardial samples were collected respectively every 30 and 60 minutes, and analyzed by an untargeted metabolomic approach using liquid chromatography coupled to high-resolution mass spectrometry. Results: Median duration of warm ischemia was 23 minutes [19-29] in DCD animals. Lactate level within myocardial biopsies was not significantly different between groups at T0 (p = 0.281), and remained stable over the 4-hour period of ESHP. More than 300 metabolites were detected in plasma and heart biopsy samples. Compared to BSD animals, metabolomics changes involving energy and nucleotide metabolisms were observed in plasma samples of DCD animals before initiation of ESHP, whereas 2 metabolites (inosine monophosphate and methylbutyrate) exhibited concentration changes in biopsy samples. Normalization of DCD metabolic profile was remarkable after 4 hours of ESHP. Conclusion: A specific metabolic profile was observed in DCD hearts, mainly characterized by an increased nucleotide catabolism. DCD and BSD metabolomes proved normalized during ESHP. Complementary investigations are needed to correlate these findings to cardiac performances.
MeSH term(s)	Swine ; Animals ; Heart Transplantation/methods ; Perfusion/methods ; Metabolomics ; Lactates ; Nucleotides ; Allografts ; Tissue Donors ; Death ; Organ Preservation/methods
Chemical Substances	Lactates ; Nucleotides
Language	English
Publishing date	2023-02-23
Publishing country	United States
Document type	Journal Article
ZDB-ID	1062522-7
ISSN	1557-3117 ; 1053-2498
ISSN (online)	1557-3117
ISSN	1053-2498
DOI	10.1016/j.healun.2023.02.1492
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Article ; Online: Metabolomics in the understanding and management of hepatic encephalopathy.

Pelle, Juliette / Castelli, Florence A / Rudler, Marika / Alioua, Imen / Colsch, Benoit / Fenaille, François / Junot, Christophe / Thabut, Dominique / Weiss, Nicolas

Analytical biochemistry

2021 Volume 636, Page(s) 114477

Abstract	Metabolomics refers to the study of biological components below 1000 Daltons (Da) involved in metabolic pathways as substrates, products or effectors. According to the interconnected metabolic disturbances that have been described in the pathophysiology of hepatic encephalopathy (HE), this technique appears to be well adapted to study and better delineate the disease. This review will focus on recent advances in metabolomics in the field of HE. Thus, after a brief overview of the general principles of metabolomics, we will discuss metabolomics as a potentially efficient tool for unraveling new HE pathophysiological insights, biomarkers identification, or as a predicting tool for treatment response or outcome prognosis. Finally, we will give our vision on the prospects offered by metabolomics for improving care of HE patients.
MeSH term(s)	Biomarkers/metabolism ; Hepatic Encephalopathy/metabolism ; Hepatic Encephalopathy/therapy ; Humans ; Metabolic Networks and Pathways ; Metabolomics ; Prognosis
Chemical Substances	Biomarkers
Language	English
Publishing date	2021-11-19
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't ; Review
ZDB-ID	1110-1
ISSN	1096-0309 ; 0003-2697
ISSN (online)	1096-0309
ISSN	0003-2697
DOI	10.1016/j.ab.2021.114477
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Article ; Online: Experimental evidence that electrospray-produced sodiated lysophosphatidyl ester structures exist essentially as protonated salts.

Colsch, Benoit / Damont, Annelaure / Junot, Christophe / Fenaille, François / Tabet, Jean-Claude

European journal of mass spectrometry (Chichester, England)

2019 Volume 25, Issue 3, Page(s) 333–338

Abstract: Sodiated lysoglycerophosphatidylethanolamine (LGPE) and lysoglycerophosphatidylcholine (LGPC) species dissociate under low collision energy by covalent bond cleavage resulting in product ions with either sodium retention or without sodium retention. For ... ...

Abstract	Sodiated lysoglycerophosphatidylethanolamine (LGPE) and lysoglycerophosphatidylcholine (LGPC) species dissociate under low collision energy by covalent bond cleavage resulting in product ions with either sodium retention or without sodium retention. For explaining these fragmentations, sodium chelation by heteroatoms (as charge-solvated structures) is often considered, and consequently, under keV collision conditions, sodium is "spectator" of cleavages (charge remote fragmentation). However, cleavage of such charge-solvated forms under low-energy conditions should result in sodium desolvation rather than covalent bond cleavage. In the present study, protonated salts are proposed as the main representative structures of the sodiated LGPE and LGPC forms. These structures are generated from sodiation of zwitterionic and betaine forms of LGPE and LGPC molecules, respectively. Experimental evidence to determine which structure is involved in the dissociations is provided, especially by comparing the dissociation of LGPL sodiated forms with that of sodiated polyethylene glycols. Energy-resolved mass spectrometry breakdown experiments were performed on a quadrupole time-of-flight instrument to demonstrate that both LGPE and LGPC sodiated forms exist as protonated salt structures. From such structures, proton migration by prototropy can result in different bond cleavages whereas the salt moiety remains spectator of these processes.
Language	English
Publishing date	2019-03-25
Publishing country	England
Document type	Journal Article
ISSN	1751-6838
ISSN (online)	1751-6838
DOI	10.1177/1469066719838924
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Article ; Online: Reply to: "Serum metabolic signatures in patients with overt hepatic encephalopathy": Metabolic signature for severe cirrhosis with inflammation or hepatic encephalopathy: Do we really face two different entities?

Weiss, Nicolas / Colsch, Benoit / Fenaille, François / Junot, Christophe / Thabut, Dominique

Journal of hepatology

2017 Volume 67, Issue 5, Page(s) 1115–1116

MeSH term(s)	Hepatic Encephalopathy ; Humans ; Inflammation ; Liver Cirrhosis
Language	English
Publishing date	2017-07-06
Publishing country	Netherlands
Document type	Letter ; Comment
ZDB-ID	605953-3
ISSN	1600-0641 ; 0168-8278
ISSN (online)	1600-0641
ISSN	0168-8278
DOI	10.1016/j.jhep.2017.06.032
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Article: Annotation of the human cerebrospinal fluid lipidome using high resolution mass spectrometry and a dedicated data processing workflow.

Seyer, Alexandre / Boudah, Samia / Broudin, Simon / Junot, Christophe / Colsch, Benoit

Metabolomics : Official journal of the Metabolomic Society

2016 Volume 12, Page(s) 91

Abstract: Introduction: Due to its proximity with the brain, cerebrospinal fluid (CSF) could be a medium of choice for the discovery of biomarkers of neurological and psychiatric diseases using untargeted analytical approaches.: Objectives: This study explored ...

Abstract	Introduction: Due to its proximity with the brain, cerebrospinal fluid (CSF) could be a medium of choice for the discovery of biomarkers of neurological and psychiatric diseases using untargeted analytical approaches. Objectives: This study explored the CSF lipidome in order to generate a robust mass spectral database using an untargeted lipidomic approach. Methods: Cerebrospinal fluid samples from 45 individuals were analyzed by liquid chromatography coupled to high-resolution mass spectrometry method (LC-HRMS). A dedicated data processing workflow was implemented using XCMS software and adapted filters to select reliable features. In addition, an automatic annotation using an in silico lipid database and several MS/MS experiments were performed to identify CSF lipid species. Results: Using this complete workflow, 771 analytically relevant monoisotopic lipid species corresponding to 550 unique lipids which represent five major lipid families (i.e., free fatty acids, sphingolipids, glycerophospholipids, glycerolipids, and sterol lipids) were detected and annotated. In addition, MS/MS experiments enabled to improve the annotation of 304 lipid species. Thanks to LC-HRMS, it was possible to discriminate between isobaric and also isomeric lipid species; and interestingly, our study showed that isobaric ions represent about 50 % of the total annotated lipid species in the human CSF. Conclusion: This work provides an extensive LC/HRMS database of the human CSF lipidome which constitutes a relevant foundation for future studies aimed at finding biomarkers of neurological disorders.
Language	English
Publishing date	2016
Publishing country	United States
Document type	Journal Article
ZDB-ID	2250617-2
ISSN	1573-3882
ISSN	1573-3882
DOI	10.1007/s11306-016-1023-8
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