European Network of Fourier-Transform Ion-Cyclotron-Resonance Mass Spectrometry Centers

Deliverables

Final report of the different short courses (Agenda, nber of participants, location, logistics & details) and short course materials - Location: Joensuu

The short course organised in Joensuu at month 52 will be reported in this deliverable

Course material and school proceedings for the different AUS

Pdf files of the slides from the speakers. Report of the round-tables. Resp: FC-LISB and PRAG. two submissions planned at M18; M43.

Final report of the different short courses (Agenda, nber of participants, location, logistics & details) and short course materials - Location: Lisbon

The short course organised in Lisbon at month 45 will be reported in this deliverable

Transfer of the ion mobility and imaging know-how

The protocol will describe the sample preparation the tuning of the instrument and the data treatment in a format similar to a Nature protocole article

"18-month activity report of the EU_FT-ICR_MS network (Number of proposals, number of experiences.) - Iteration#3"

Number of proposals number of experiences number of acknowledgments number of published papers ranking of the journals

Bid for the organization of the 2020 edition of the European FTMS conference (to be done at the 2018 edition)

Bid for the organization of the 2020 edition of the European FTMS conference (to be done at the 2018 edition) (CNRS-LILL – M3)

"Standardized protocols for the more common samples - iteration#2"

The protocol will describe the sample preparation, the tuning of the instrument and the data treatment in a format similar to a Nature protocole article.

Final report of the different short courses (Agenda, nber of participants, location, logistics & details) and short course materials - Locations: Liège-Lille

The shorts courses organised in Lige at month 54 and in Lille also at month 54 will be reported in this deliverable CNRSLILLE and LIEGE will be responsible for the deliverable

"Round-robin test results - iteration#3"

The results of the Roundrobin test results will consist of the anonymized results of all centers and of the statistic analysis of the data

Final report of the different End User Schools

The report will cover both the scientific content, the quality of exchanges with the speakers and between participants the quality of the teaching support and the accommodation. Resp: UEF and CNRS-LILL; two submissions planned at M9 and M31

Standardized protocol for ultra-high resolution FT-ICR MS measurement

The protocol will describe the steps for the tuning of the instrument and the data treatment in a format similar to a Nature protocole article

EU_FT-ICR_MS handbook for the proposal submission

The handbook will explain how to submit a project, the mitigation procedure if a project is refused, the sample transportation rules and the ethical guidelines

Data/metadata specification

The Data/metadata specification will include a open file format for allowing expoitation of the TNA (WP1) data by an external user. The Data/metadata specification will include a list of mandatory items and a list of facultative items.

"Final report of the different AUS - Iteration#2"

The report will cover both the scientific content the quality of exchanges with the speakers and between participants the quality of the teaching support and the accommodation

"18-month activity report of the EU_FT-ICR_MS network (Number of proposals, number of experiences.) - Iteration#2"

Number of proposals, number of experiences, number of acknowledgments, number of published papers, ranking of the journals.

Short-term impact assessment

"Round-robin test results - iteration#2"

The results of the Roundrobin test results will consist of the anonymized results of all centers and of the statistic analysis of the data

"Course material and school proceedings for the different AUS - Iteration#2"

Pdf files of the slides from the speakers Report of the roundtables

Recommendations to expand harmonics detection to high magnetic field

The recommendations will describe the steps for the tuning of the instrument and the data treatment in a format similar to a Nature protocole article

Final report of the different short courses (Agenda, number of participant, location, logistic detail) and short course material

Final report of the different short courses Agenda nub of participant location logistic detail and short course material 10 submissions are planned UHRO M4 CNRSORSA M11 ROMA M19 WARW M21 MOSC M23 FCLISB M28 PRAG M33 LIEG M35 UEF M40 CNRSLILL M45

"Standardized protocols for the more common samples - iteration#3"

The protocol will describe the sample preparation the tuning of the instrument and the data treatment in a format similar to a Nature protocole article

Final report of the different Advanced User Schools

The report will cover both the scientific content the quality of exchanges with the speakers and between participants the quality of the teaching support and the accommodation Resp FCLISB and PRAG two submissions planned at M18 M43

Annual activity report of the EU_FT-ICR_MS network (Number of proposals, number of experiences..)

Number of proposals, number of experiences, number of acknowledgments, number of published papers, ranking of the journals.

"Standardized protocols for the more common samples - iteration#1"

The protocol will describe the sample preparation, the tuning of the instrument and the data treatment in a format similar to a Nature protocole article.

Course material and school proceedings for the different EUS

Pdf files of the slides from the speakers. Report of the round-tables. Resp: UEF and CNRS-LILL. two submissions planned at M9; M31.

"Course material and school proceedings for the different EUS - Iteration#2"

Course material and school proceedings for the different EUS

"Round-robin test results - iteration#1"

The results of the Roundrobin test results will consist of the anonymized results of all centers and of the statistic analysis of the data

"Final report of the different End User Schools (Agenda, nber of participant, location, logistic detail) - Iteration#2"

The report will cover both the scientific content the quality of exchanges with the speakers and between participants the quality of the teaching support and the accommodation

Project handbook

internal governance, administrative and financial guidelines on the project management implementation

Project videos for general users

(conception and realization of interviews, concept videos)

Project Website

creation of the website page and content

Social network account

Creation of twitter project account

"Data management plan– Iterations#1 and #2"

The data management plan will be a cookbook giving all the good laboratory practices which will be mandatory for the academic partners for storing and archiving the data from TNA (WP1).

"Data management plan - iteration#3"

The data management plan will be a cookbook giving all the good laboratory practices which will be mandatory for the academic partners for storing and archiving the data from TNA (WP1).

"Data management plan - iteration #4"

The data management plan will be a cookbook giving all the good laboratory practices which will be mandatory for the academic partners for storing and archiving the data from TNA WP1

Specific processing, analysis and mining tools for the data processing

Publications

Editorial: Metabolomics in Crop Research—Current and Emerging Methodologies

Author(s): Marta Sousa Silva, Carlos Cordeiro, Ute Roessner and Andreia Figueiredo
Published in: Frontiers in plant science, 2019, ISSN 0000-0000
Publisher: -

pH modifies the oxidative potential and peroxide content of biomass burning HULIS under dark aging

Author(s): Li, Chunlin; Fang, Zheng; Czech, Hendryk; Schneider, Eric; Rüger, Christopher P.; Pardo, Michal; Zimmermann, Ralf; Chen, Jianmin; Laskin, Alexandre; Rudich, Yinon
Published in: Science of The Total Environment, 2022, ISSN 0000-0000
Publisher: Elsevier
DOI: 10.1016/j.scitotenv.2022.155365

On the Occurrence and Multimerization of Two-Polypeptide Phage Endolysins Encoded in Single Genes

Author(s): Pinto, D., Gonçalo, R., Louro, M., Silva, M.S., Hernandez, G., Cordeiro, T.N., Cordeiro, C., São-José, C.
Published in: Microbiology Spectrum, 2022, ISSN 0000-0000
Publisher: American Society for Microbiology
DOI: 10.1128/spectrum.01037-22

Ligation Motifs in Zinc-Bound Sulfonamide Drugs Assayed byIR Ion Spectroscopy

Author(s): Corinti, Davide Chiavarino, Barbara Maitre, Philippe Crestoni, Maria Elisa Fornarini, Simonetta
Published in: Molecules, Issue 00000000, 2022, ISSN 0000-0000
Publisher: MDPI
DOI: 10.3390/molecules27103144

In-Depth Analysis of Raw Bio-Oil and Its Hydrodeoxygenated Products for a Comprehensive Catalyst Performance Evaluation

Author(s): Idoia Hita, Tomás Cordero-Lanzac, Timo Kekäläinen, Ogechukwu Okafor, José Rodríguez-Mirasol, Tomás Cordero, Javier Bilbao, Janne Jänis, Pedro Castano
Published in: ACS Sustainable Chemistry & Engineering, Issue 8/50, 2020, Page(s) 18433-18445, ISSN 2168-0485
Publisher: American Chemical Society
DOI: 10.1021/acssuschemeng.0c05533

Molecular Properties of Bare and Microhydrated Vitamin B5–Calcium Complexes

Author(s): Davide Corinti, Barbara Chiavarino, Debora Scuderi, Caterina Fraschetti, Antonello Filippi, Simonetta Fornarini, Maria Elisa Crestoni
Published in: International Journal of Molecular Sciences, Issue 22/2, 2021, Page(s) 692, ISSN 1422-0067
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms22020692

FT-ICR-MS-based metabolomics: A deep dive into plant metabolism

Author(s): Maia, M., Figueiredo, A., Cordeiro, C., Sousa Silva, M.
Published in: Mass Spectrometry Review, 2021, ISSN 0000-0000
Publisher: -
DOI: 10.1002/mas.21731

Platinum-Triggered Bond-Cleavage of Pentynoyl Amide and N -Propargyl Handles for Drug-Activation

Author(s): Bruno L. Oliveira, Benjamin J. Stenton, V. B. Unnikrishnan, Cátia Rebelo de Almeida, João Conde, Magda Negrão, Felipe S. S. Schneider, Carlos Cordeiro, Miguel Godinho Ferreira, Giovanni F. Caramori, Josiel B. Domingos, Rita Fior, Gonçalo J. L. Bernardes
Published in: Journal of the American Chemical Society, Issue 142/24, 2020, Page(s) 10869-10880, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.0c01622

Characterization of porphobilinogen deaminase mutants reveals that arginine-173 is crucial for polypyrrole elongation mechanism

Author(s): Helene J. Bustad, Juha P. Kallio, Mikko Laitaoja, Karen Toska, Inari Kursula, Aurora Martinez, Janne Jänis
Published in: IScience, Issue 00000000, 2021, ISSN 0000-0000
Publisher: CellPress
DOI: 10.1016/j.isci.2021.102152

Investigation of Island/Single-Core- and Archipelago/Multicore-Enriched Asphaltenes and Their Solubility Fractions by Thermal Analysis Coupled with High-Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

Author(s): Anika Neumann, Martha Liliana Chacón-Patiño, Ryan P. Rodgers, Christopher P. Rüger, Ralf Zimmermann
Published in: Energy & Fuels, 2020, ISSN 0887-0624
Publisher: American Chemical Society
DOI: 10.1021/acs.energyfuels.0c03751

IR ion spectroscopy in a combined approach with MS/MS and IM-MS to discriminate epimeric anthocyanin glycosides (cyanidin 3-O-glucoside and -galactoside)

Author(s): Davide Corinti, Alessandro Maccelli, Maria Elisa Crestoni, Stefania Cesa, Deborah Quaglio, Bruno Botta, Cinzia Ingallina, Luisa Mannina, Aura Tintaru, Barbara Chiavarino, Simonetta Fornarini
Published in: International Journal of Mass Spectrometry, Issue 444, 2019, Page(s) 116179, ISSN 1387-3806
Publisher: Elsevier BV
DOI: 10.1016/j.ijms.2019.116179

Regio- and Stereo-Specific Chemical Depolymerization of High Molecular Weight Polybutadiene and Polyisoprene for Their Analysis by High-Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Comparison with Pyrolysis-Comprehensive Two-Dimensional Gas Chromatography/Mass Spectrometry, Atmospheric Solid Analysis Probe, Direct Inlet Probe-Atmospheric Pressure Chemical Ionization Mass

Author(s): Ziad Mahmoud, Fabrice Bray, Marie Hubert-Roux, Michel Sablier, Carlos Afonso, Christian Rolando
Published in: Analytical Chemistry, Issue 92/24, 2020, Page(s) 15736-15744, ISSN 0003-2700
Publisher: American Chemical Society
DOI: 10.1021/acs.analchem.0c02650

Molecular Interactions Driving Intermediate Filament Assembly

Author(s): Vermeire P-J, Stalmans G, Lilina AV, Fiala J, Novak P, Herrmann H, Strelkov SV
Published in: Cells, Issue 00000000, 2021, ISSN 0000-0000
Publisher: MDPI
DOI: 10.3390/cells10092457

Cost-efficient and user-friendly 17O/18O labeling procedures of fatty acids using mechanochemistry

Author(s): Špačková, J.; Fabra, C.; Cazals, G.; Hubert-Roux, M.; Schmitz-Afonso, I.; Goldberga, I.; Berthomieu, D.; Lebrun, A.; Métro, T.-X.; Laurencin, D.
Published in: Chemical Communications, Issue 00000000, 2021, ISSN 0000-0000
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1cc02165f

MS-Based Approaches Enable the Structural Characterization of Transcription Factor/DNA Response Element Complex

Author(s): Slavata, Chmelík, Kavan, Filandrová, Fiala, Rosůlek, Mrázek, Kukačka, Vališ, Man, Miller, McIntyre, Fabris, Novák
Published in: Biomolecules, Issue 9/10, 2019, Page(s) 535, ISSN 2218-273X
Publisher: MDPI
DOI: 10.3390/biom9100535

LinX: A Software Tool for Uncommon Cross-Linking Chemistry.

Author(s): Kukacka Z, Rosulek M, , Jelinek J, Slavata L, Kavan D, Novak P.
Published in: Journal of Proteome Research, Issue 00000000, 2021, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acs.jproteome.0c00858

SAP domain forms a flexible part of DNA aperture in Ku70/80.

Author(s): Hnízda A, Tesina P, Nguyen TB, Kukačka Z, Kater L, Chaplin A, Beckmann R, Ascher DB, Novák P, Blundell TL.
Published in: The Febs Journal, Issue 00000000, 2021, ISSN 0000-0000
Publisher: FebsPress
DOI: 10.1111/febs.15732

Visualization and identification of single meteoritic organic molecules by atomic force microscopy

Author(s): Kaiser, K.; Schulz, F.; Maillard, J. F.; Hermann, F.; Pozo, I.; Peña, D.; Cleaves, H. J.; Burton, A. S.; Danger, G.; Afonso, C.
Published in: Meteoritics & Planetary Science, 2022, ISSN 0000-0000
Publisher: John Wiley & Sons, Ltd
DOI: 10.1111/maps.13784

PyC2MC: an open-source software solution for visualization and treatment of high-resolution mass spectrometry data

Author(s): Sueur, Maxime; Maillard, Julien F.; Lacroix-Andrivet, Oscar; Rüger, Christopher P.; Giusti, Pierre; Lavanant, Hélène; Afonso, Carlos
Published in: American Society for Mass Spectrometry, 2023, ISSN 0000-0000
Publisher: ACS Publications
DOI: 10.1021/jasms.2c00323

Selective characterization of petroporphyrins in shipping fuels and their corresponding emissions using electron-transfer matrix-assisted laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry

Author(s): Sueur, Maxime; Rüger, Christopher P.; Maillard, Julien F.; Lavanant, Hélène; Zimmermann, Ralf; Afonso, Carlos
Published in: Fuel, 2023, ISSN 0000-0000
Publisher: Science Direct
DOI: 10.1016/j.fuel.2022.126283

Does deamidation affect inhibitory mechanisms towards amyloid protein aggregation?

Author(s): Yuko P. Y. Lam, Cookson K. C. Chiu, Christopher A. Wootton, Ian Hands-Portman, Meng Li, Mark P. Barrow, Peter B. O'Connor
Published in: Chemical Communications, Issue 56/68, 2020, Page(s) 9787-9790, ISSN 1359-7345
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cc03548c

Effect of hydrothermal carbonization and eutectic salt mixture (KCl/LiCl) on the pyrolysis of Kraft lignin as revealed by thermal analysis coupled to advanced high-resolution mass spectrometry

Author(s): Friederici, Lukas; Meščeriakovė, Sara-Maaria; Neumann, Anika; Sermyagina, Ekaterina; Meščeriakovas, Arūnas; Lähde, Anna; Grimmer, Christoph; Streibel, Thorsten; Rüger, Christopher P.; Zimmermann, Ralf
Published in: Journal of Analytical and Applied Pyrolysis, 2022, ISSN 0000-0000
Publisher: Elsevier
DOI: 10.1016/j.jaap.2022.105604

Real time monitoring of slow pyrolysis of polyethylene terephthalate (PET) by different mass spectrometric techniques

Author(s): Asma Dhahak, Christoph Grimmer, Anika Neumann, Christopher Rüger, Martin Sklorz, Thorsten Streibel, Ralf Zimmermann, Guillain Mauviel, Valérie Burkle-Vitzthum
Published in: Waste Management, Issue 106, 2020, Page(s) 226-239, ISSN 0956-053X
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.wasman.2020.03.028

Toxicity of Water- and Organic-Soluble Wood Tar Fractions from Biomass Burning in Lung Epithelial Cells

Author(s): Pardo, Michal, Chunlin Li, Zheng Fang, Smadar Levin-Zaidman, Nili Dezorella, Hendryk Czech, and Patrick Martens et al.
Published in: Chemical Research in Toxicology, Issue 00000000, 2021, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acs.chemrestox.1c00020

Comprehensive Chemical Description of Pyrolysis Chars from Low-Density Polyethylene by Thermal Analysis Hyphenated to Different Mass Spectrometric Approaches

Author(s): Friederici, Lukas, Eric Schneider, Gaëtan Burnens, Thorsten Streibel, Pierre Giusti, Christopher P. Rüger, and Ralf Zimmermann
Published in: Energy Fuels, Issue 00000000, 2021, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acs.energyfuels.1c01994

Photoinduced damage of AsLOV2 domain is accompanied by increased singlet oxygen production due to flavin dissociation

Author(s): Martina Petrenčáková, František Filandr, Andrej Hovan, Ghazaleh Yassaghi, Petr Man, Tibor Kožár, Marc-Simon Schwer, Daniel Jancura, Andreas Plückthun, Petr Novák, Pavol Miškovský, Gregor Bánó, Erik Sedlák
Published in: Scientific Reports, Issue 10/1, 2020, ISSN 2045-2322
Publisher: Nature Publishing Group
DOI: 10.1038/s41598-020-60861-2

PDMS Curing Inhibition on 3D-Printed Molds: Why? Also, How to Avoid It?

Author(s): Bastien Venzac, Shanliang Deng, Ziad Mahmoud, Aufried Lenferink, Aurélie Costa, Fabrice Bray, Cees Otto, Christian Rolando, Séverine Le Gac
Published in: Analytical Chemistry, Issue 93/19, 2021, Page(s) 7180-7187, ISSN 0003-2700
Publisher: American Chemical Society
DOI: 10.1021/acs.analchem.0c04944

Characterization of Crude Oil Molecules Adsorbed onto Carbonate Rock Surface Using LDI FT-ICR MS

Author(s): Terra, N.; Ligiero, L. M.; Molinier, V.; Giusti, P.; Agenet, N.; Loriau, M.; Hubert-Roux, M.; Afonso, C.; Rodgers, R. P.
Published in: Energy & Fuels, 2022, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acs.energyfuels.2c00840

How to Increase Further the Resolving Power of the Ultrahigh Magnetic Field FT ICR Instruments? The New Concept of the FT ICR Cell–the Open Dynamically Harmonized Cell as a Part of the Vacuum System Wall

Author(s): Evgeny Nikolaev, Anton Lioznov
Published in: Analytical Chemistry, Issue 93/3, 2021, Page(s) 1249-1253, ISSN 0003-2700
Publisher: American Chemical Society
DOI: 10.1021/acs.analchem.0c03237

Detailed nature of tire pyrolysis oil blended with light cycle oil and its hydroprocessed products using a NiW/HY catalyst

Author(s): Palos R, Kekäläinen, T, Duodu F, Gutierrez A, Arandes JM, Jänis J, Castano P,
Published in: Waste Management, Issue 00000000, 2021, ISSN 0000-0000
Publisher: Science Direct
DOI: 10.1016/j.wasman.2021.04.041

Chemico-Biological Characterization of Torpedino Di Fondi® Tomato Fruits: A Comparison with San Marzano Cultivar at Two Ripeness Stages

Author(s): Cinzia Ingallina, Alessandro Maccelli, Mattia Spano, Giacomo Di Matteo, Antonella Di Sotto, Anna Maria Giusti, Giuliana Vinci, Silvia Di Giacomo, Mattia Rapa, Salvatore Ciano, Caterina Fraschetti, Antonello Filippi, Giovanna Simonetti, Carlos Cordeiro, Marta Sousa Silva, Maria Elisa Crestoni, Anatoly P. Sobolev, Simonetta Fornarini, Luisa Mannina
Published in: Antioxidants, Issue 9/10, 2020, Page(s) 1027, ISSN 2076-3921
Publisher: PubMed
DOI: 10.3390/antiox9101027

Guanine Tautomerism in Ionic Complexes with Ag+ Investigated by IRMPD Spectroscopy and Mass Spectrometry

Author(s): Cruz-Ortiz, Andres F. Molina, Franco L. Maitre, Philippe Pino, Gustavo A
Published in: The journal of physical chemistry. B, Issue 00000000, 2021, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.1c03796

Imaging Matrix-Assisted Laser Desorption/Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry of oxaliplatin derivatives in human tissue sections

Author(s): Ferey, J.; Larroque, M.; Schmitz-Afonso, I.; Le Maître, J.; Sgarbura, O.; Carrere, S.; Quenet, F.; Bouyssiere, B.; Enjalbal, C.; Mounicou, S.; Afonso, C.
Published in: Talanta -The International Journal of Pure and Applied Analytical Chemistry, 2022, ISSN 0000-0000
Publisher: Elsevier
DOI: 10.1016/j.talanta.2021.122915

Evaluation of major historical ICR cell designs using electric field simulations

Author(s): Evgeny Nikolaev, Anton Lioznov
Published in: Mass Spectrometry Reviews, 2020, ISSN 0277-7037
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/mas.21671

Compositions of dissolved organic matter in the ice-coveredwaters above the Aurora hydrothermal vent system,Gakkel Ridge, Arctic Ocean

Author(s): Muhammed Fatih Sert, Helge Niemann, Eoghan P. Reeves, Mats A. Granskog, Kevin P. Hand, Timo Kekäläinen, Janne Jänis, Pamela E. Rossel, Bénédicte Ferré, Anna
Published in: Biogeosciences,, Issue 00000000, 2022, ISSN 0000-0000
Publisher: Copernicus Publications
DOI: 10.5194/bg-19-2101-2022

Untargeted metabolomics reveals anti-depressant effects in a marine photosynthetic organism: the diatom Phaeodactylum tricornutum as a case study

Author(s): Duarte, B., Feijão, E., Cruz de Carvalho, R., Duarte, I.A., Marques, A.P., Maia, M., Hertzog, J., Matos, A.R., Cabrita, M.T., Caçador, I., Figueiredo, A., Sousa Silva, M., Cordeiro, C., Fonseca, V.F.
Published in: Biology, 2022, Page(s) -, ISSN 0000-0000
Publisher: MDPI
DOI: 10.3390/biology11121770

FT-ICR Mass Spectrometry Imaging at Extreme Mass Resolving Power Using a Dynamically Harmonized ICR Cell with 1ω or 2ω Detection

Author(s): Mathieu Tiquet, Raphaël La Rocca, Stefan Kirnbauer, Samuele Zoratto, Daan Van Kruining, Loïc Quinton, Gauthier Eppe, Pilar Martinez-Martinez, Martina Marchetti-Deschmann, Edwin De Pauw, and Johann Far
Published in: Analytical Chemistry, 2022, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acs.analchem.2c00754

Binding modes of a cytotoxic dinuclear copper(II) complex with phosphate ligands probed by vibrational photodissociation ion spectroscopy

Author(s): Giampà, Marco; Corinti, Davide; Maccelli, Alessandro; Fornarini, Simonetta; Berden, Giel; Oomens, Jos; Schwarzbich, Sabrina; Glaser, Thorsten; Crestoni, Maria Elisa
Published in: Inorganic Chemistry, 2023, Page(s) -, ISSN 0000-0000
Publisher: ACS Publications
DOI: 10.1021/acs.inorgchem.2c02091

Mass shift in mass spectrometry imaging: comprehensive analysis and practical corrective workflow

Author(s): Andréa McCann, Sophie Rappe, Raphaël La Rocca, Mathieu Tiquet, Loïc Quinton, Gauthier Eppe, Johann Far, Edwin De Pauw, Christopher Kune
Published in: Analytical and Bioanalytical Chemistry, 2021, ISSN 1618-2642
Publisher: Springer Verlag
DOI: 10.1007/s00216-021-03174-1

Specification of organosulfur compounds in carbonaceous chondrites.

Author(s): Zherebker, Alexander, Yury Kostyukevich, Dmitry S. Volkov, Ratibor G. Chumakov, Lukas Friederici, Christopher P. Rüger, and Alexey Kononikhin et al
Published in: Scientific Reports, Issue 00000000, 2021, ISSN 0000-0000
Publisher: Springer Nature
DOI: 10.1038/s41598-021-86576-6

Phase relationships in two-dimensional mass spectrometry

Author(s): Maria A. van Agthoven, David P. A. Kilgour, Alice M. Lynch, Mark P. Barrow, Tomos E. Morgan, Christopher A. Wootton, Lionel Chiron, Marc-André Delsuc, Peter B. O’Connor
Published in: Journal of The American Society for Mass Spectrometry, Issue 30/12, 2019, Page(s) 2594-2607, ISSN 1044-0305
Publisher: Elsevier BV
DOI: 10.1007/s13361-019-02308-1

Molecular Characterization of Water-Soluble Aerosol Particle Extracts by Ultrahigh-Resolution Mass Spectrometry: Observation of Industrial Emissions and an Atmospherically Aged Wildfire Plume at Lake Baikal

Author(s): Schneider, Eric; Czech, Hendryk; Popovicheva, Olga; Lütdke, Hannes; Schnelle-Kreis, Jürgen; Khodzher, Tamara; Rüger, Christopher P.; Zimmermann, Ralf
Published in: ACS Earth Space Chem., 2022, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acsearthspacechem.2c00017

Analysis of complex drugs by comprehensive two-dimensional gas chromatography and high-resolution mass spectrometry: detailed chemical description of the active pharmaceutical ingredient sodium bituminosulfonate and its process intermediates

Author(s): Schwalb, Lukas; Tiemann, Ole; Käfer, Uwe; Gröger, Thomas; Rüger, Christopher Paul; Gayko, Guido; Zimmermann, Ralf
Published in: Analytical and Bioanalytical Chemistry, 2022, ISSN 0000-0000
Publisher: Springer
DOI: 10.1007/s00216-022-04393-w

Gas phase structure and fragmentation of Cytosine-Guanine Ag+ complex studied by mass-resolved IRMPD spectroscopy

Author(s): Cruz-Ortiz, A. F. Jara-Toro, R. A. Berdakin, M. Loire, E. Pino, G. A.
Published in: The European Physical Journal D, 2021, ISSN 0000-0000
Publisher: Springer
DOI: 10.1140/epjd/s10053-021-00129-0

IRMPD Spectroscopy of Bare Monodeprotonated Genistein, anAntioxidant Flavonoid

Author(s): Paciotti, Roberto Chiavarino, Barbara Coletti, Cecilia Scuderi, Debora Re, Nazzareno Corinti, Davide Rotari, Lucretia Fornarini, Simonetta Crestoni, Maria Elisa
Published in: ACS Omega, Issue 00000000, 2022, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acsomega.2c01236

Determination of the Aggregate Binding Site of Amyloid Protofibrils Using Electron Capture Dissociation Tandem Mass Spectrometry

Author(s): Yuko P. Y. Lam, Christopher A. Wootton, Ian Hands-Portman, Juan Wei, Cookson K. C. Chiu, I. Romero-Canelon, Frederik Lermyte, Mark P. Barrow, Peter B. O’Connor
Published in: Journal of the American Society for Mass Spectrometry, Issue 31/2, 2020, Page(s) 267-276, ISSN 1044-0305
Publisher: Elsevier BV
DOI: 10.1021/jasms.9b00053

Integrating metabolomics and targeted gene expression to uncover potential biomarkers of fungal/oomycetes-associated disease susceptibility in grapevine

Author(s): Marisa Maia, António E. N. Ferreira, Rui Nascimento, Filipa Monteiro, Francisco Traquete, Ana P. Marques, Jorge Cunha, José E. Eiras-Dias, Carlos Cordeiro, Andreia Figueiredo, Marta Sousa Silva
Published in: Scientific Reports, Issue 10/1, 2020, ISSN 2045-2322
Publisher: Nature Publishing Group
DOI: 10.1038/s41598-020-72781-2

Molecular Basis for the Remarkably Different Gas-Phase Behavior of Deprotonated Thyroid Hormones Triiodothyronine (T3) and Reverse Triiodothyronine (rT3): A Clue for Their Discrimination?

Author(s): Davide Corinti, Barbara Chiavarino, Mattia Spano, Aura Tintaru, Simonetta Fornarini, and Maria Elisa Crestoni
Published in: Analytical Chemistry, 2021, ISSN 0000-0000
Publisher: The American Chemical Society
DOI: 10.1021/acs.analchem.1c03892

Addressing the Molecular Mechanism of Longitudinal Lamin Assembly Using Chimeric Fusions

Author(s): Giel Stalmans, Anastasia V. Lilina, Pieter-Jan Vermeire, Jan Fiala, Petr Novák, Sergei V. Strelkov
Published in: Cells, Issue 9/7, 2020, Page(s) 1633, ISSN 2073-4409
Publisher: PubMed
DOI: 10.3390/cells9071633

Chemical Fingerprinting of Conifer Needle Essential Oils and Solvent Extracts by Ultrahigh-Resolution Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

Author(s): Omolara O. Mofikoya, Marko Mäkinen, and Janne Jänis
Published in: ACS Omega, 2020, ISSN 1054-1055
Publisher: ACS Publications
DOI: 10.1021/acsomega.0c00901

Zinc Binding to Tau Influences Aggregation Kinetics and Oligomer Distribution.

Author(s): A.P. Carapeto; Cláudio M. Gomes; Vukosava M. Torres; Carlos Cordeiro; Guilherme G. Moreira; Joana S. Cristóvão; Isabelle Landrieu; Mario S. Rodrigues
Published in: International Journal of Molecular Sciences, MDPI, 2019, Issue 10, 2019, ISSN 0000-0000
Publisher: MDPI
DOI: 10.3390/ijms20235979

Author(s): Neumann, Anika, Martha L. Chacón-Patiño, Ryan P. Rodgers, Christopher P. Rüger, and Ralf Zimmermann.
Published in: Energy & Fuels, Issue 00000000, 2021, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acs.energyfuels.0c03751

Development of a standardized in vitro approach to evaluate microphysical, chemical, and toxicological properties of combustion-derived fine and ultrafine particles

Author(s): Juarez-Facio, A. T.; Castilla, C.; Corbière, C.; Lavanant, H.; Afonso, C.; Morin, C.; Merlet-Machour, N.; Chevalier, L.; Vaugeois, J.-M.; Yon, J.; Monteil, C.
Published in: Journal of Environmental Sciences, 2022, ISSN 0000-0000
Publisher: Elsevier
DOI: 10.1016/j.jes.2021.06.001

Brain-Sparing Sympathofacilitators Mitigate Obesity without Adverse Cardiovascular Effects

Author(s): Inês Mahú, Andreia Barateiro, Eva Rial-Pensado, Noelia Martinéz-Sánchez, Sandra H. Vaz, Pedro M.S.D. Cal, Benjamin Jenkins, Tiago Rodrigues, Carlos Cordeiro, Miguel F. Costa, Raquel Mendes, Elsa Seixas, Mafalda M.A. Pereira, Nadiya Kubasova, Vitka Gres, Imogen Morris, Carolina Temporão, Marta Olivares, Yolanda Sanz, Albert Koulman, Francisco Corzana, Ana M. Sebastião, Miguel López, Gonçalo
Published in: Cell Metabolism, Issue 31/6, 2020, Page(s) 1120-1135.e7, ISSN 1550-4131
Publisher: Cell Press
DOI: 10.1016/j.cmet.2020.04.013

Structural analysis of petroporphyrins from asphaltene by trapped ion mobility coupled with a Fourier transform ion cyclotron resonance mass spectrometer

Author(s): Maillard, Julien F., Johann Le Maître, Christopher Rüger, Mark E. Ridgeway, Christopher J. Thompson, Benoit Paupy, Marie Hubert-Roux, Melvin A. Park, Carlos Afonso, and Pierre Giusti
Published in: Analyst, Issue 00000000, 2021, ISSN 0000-0000
Publisher: The Royal Society of Chemistry
DOI: 10.1039/d1an00140j

Cysteine-Assisted Click-Chemistry for Proximity-Driven, Site-Specific Acetylation of Histones

Author(s): Afonso, C.F., Marques, M.C., António, J.M.P., Cordeiro, C., Gois
Published in: Angewandte Chemie International Edition, 2022, ISSN 0000-0000
Publisher: Wiley-VCH GmbH
DOI: 10.1002/anie.202208543

Speciation and Semiquantification of Nitrogen-Containing Species in Complex Mixtures: Application to Plastic Pyrolysis Oil

Author(s): Mase, C.; Maillard, J. F.; Paupy, B.; Hubert-Roux, M.; Afonso, C.; Giusti, P.
Published in: ACS Omega, 2022, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acsomega.2c01114

Unprecedented Molecular Diversity Revealed in Meteoritic Insoluble Organic Matter: The Paris Meteorite’s Case

Author(s): Grégoire Danger, Alexander Ruf, Julien Maillard, Jasmine Hertzog, Vassilissa Vinogradoff, Philippe Schmitt-Kopplin, Carlos Afonso, Nathalie Carrasco, Isabelle Schmitz-Afonso, Louis Le Sergeant d’Hendecourt, Laurent Remusat
Published in: The Planetary Science Journal, Issue 1/3, 2020, Page(s) 55, ISSN 2632-3338
Publisher: The Planetary Science Journal
DOI: 10.3847/psj/abb60f

Dual-polarity SALDI FT-ICR MS imaging and Kendrick mass defect data filtering for lipid analysis

Author(s): Müller, W.H., Verdin, A., Kune, C., Far, J., De Pauw, E., Malherbe, C., Eppe, G.
Published in: Analytical and Bioanalytical Chemistry volume , Issue 00000000, 2020, ISSN 0000-0000
Publisher: Springer
DOI: 10.1007/s00216-020-03020-w

Quantitation of Thyroid Hormone Binding to Anti-Thyroxine Antibody Fab Fragment by Native Mass Spectrometry

Author(s): Senthil K. Thangaraj, Henri Arola, Antti Tullila, Tarja K. Nevanen, Juha Rouvinen, Janne Jänis
Published in: ACS Omega, Issue 4/20, 2019, Page(s) 18718-18724, ISSN 2470-1343
Publisher: ACS Publications
DOI: 10.1021/acsomega.9b02659

Atmospheric Pressure Single Photon Laser Ionization (APSPLI) Mass Spectrometry Using a 157 nm Fluorine Excimer Laser for Sensitive and Selective Detection of Non- to Semipolar Hydrocarbons

Author(s): Rüger, Christopher P., Anika Neumann, Martin Sklorz, and Ralf Zimmermann.
Published in: Analytical Chemistry, Issue 00000000, 2021, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acs.analchem.0c04740

MIND: A Double-Linear Model To Accurately Determine Monoisotopic Precursor Mass in High-Resolution Top-Down Proteomics

Author(s): Frederik Lermyte, Piotr Dittwald, Jürgen Claesen, Geert Baggerman, Frank Sobott, Peter B. O’Connor, Kris Laukens, Jef Hooyberghs, Anna Gambin, Dirk Valkenborg
Published in: Analytical Chemistry, Issue 91/15, 2019, Page(s) 10310-10319, ISSN 0003-2700
Publisher: American Chemical Society
DOI: 10.1021/acs.analchem.9b02682

From Preassociation to Chelation: A Survey of Cisplatin Interaction with Methionine at Molecular Level by IR Ion Spectroscopy and Computations

Author(s): """Paciotti, Roberto Corinti, Davide Maitre, Philippe Coletti, Cecilia Re, Nazzareno Chiavarino, Barbara Crestoni, Maria Elisa Fornarini, Simonetta"""
Published in: Journal of the American Society for Mass Spectrometry, Issue 00000000, 2021, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/jasms.1c00152

Author(s): Julien Maillard, Isabelle Schmitz-Afonso, Thomas Gautier, Carlos Afonso, Nathalie Carrasco
Published in: Icarus, 2020, Page(s) 114181, ISSN 0019-1035
Publisher: Academic Press
DOI: 10.1016/j.icarus.2020.114181

Rapid visualization of lipopeptides and potential bioactive groups of compounds by combining ionmobility and MALDI imaging mass spectrometry

Author(s): McCann, A., Kune, C., La Rocca, R., Oetjen, J., Arias, A.A., Ongena, M., Far, J., Eppe, G., Quinton
Published in: Drug Discovery Today: Technologies, Issue 00000000, 2021, ISSN 0000-0000
Publisher: Elsevier
DOI: 10.1016/j.ddtec.2021.08.003

Detection of Polycyclic Aromatic Hydrocarbons in High Organic Carbon Ultrafine Particle Extracts by Electrospray Ionization Ultrahigh-Resolution Mass Spectrometry

Author(s): Schneider, Eric; Giocastro, Barbara; Rüger, Christopher P.; Adam, Thomas W.; Zimmermann, Ralf
Published in: J. Am. Soc. Mass Spectrom, 2022, ISSN 0000-0000
Publisher: AMS Publications
DOI: 10.1021/jasms.2c00163

l -Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations

Author(s): Veronica Macaluso, Debora Scuderi, Maria Elisa Crestoni, Simonetta Fornarini, Davide Corinti, Enzo Dalloz, Emilio Martinez-Nunez, William L. Hase, Riccardo Spezia
Published in: The Journal of Physical Chemistry A, Issue 123/17, 2019, Page(s) 3685-3696, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.9b01779

Infrared isomer-specific fragmentation for the identification of aminobutyric acid isomers separated by differential mobility spectrometry

Author(s): Yali Wang, Eskander Alhajji, Bernard Rieul, Francis Berthias, Philippe Maître
Published in: International Journal of Mass Spectrometry, Issue 443, 2019, Page(s) 16-21, ISSN 1387-3806
Publisher: Elsevier BV
DOI: 10.1016/j.ijms.2019.05.014

Structural investigation of coal humic substances by selective isotopic exchange and high-resolution mass spectrometry

Author(s): Alexander Zherebker, Irina V. Perminova, Yury Kostyukevich, Alexey S. Kononikhin, Oleg Kharybin, Eugene Nikolaev
Published in: Faraday Discussions, Issue 218, 2019, Page(s) 172-190, ISSN 1359-6640
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9fd00002j

An integrated approach to study novel properties of a MALDI matrix (4-maleicanhydridoproton sponge) for MS imaging analyses

Author(s): Davide Corinti, Maria Elisa Crestoni, Simonetta Fornarini, Maren Pieper, Karsten Niehaus, Marco Giampà
Published in: Analytical and Bioanalytical Chemistry, Issue 411/4, 2019, Page(s) 953-964, ISSN 1618-2642
Publisher: Springer Verlag
DOI: 10.1007/s00216-018-1531-7

The C-type lectin-like receptor Nkrp1b: Structural proteomics reveals features affecting protein conformation and interactions

Author(s): Lucie Hernychová, Michal Rosůlek, Alan Kádek, Václav Mareška, Josef Chmelík, Ljubina Adámková, Valéria Grobárová, Ondřej Šebesta, Zdeněk Kukačka, Kristián Skála, Vojtěch Spiwok, Jan Černý, Petr Novák
Published in: Journal of Proteomics, Issue 196, 2019, Page(s) 162-172, ISSN 1874-3919
Publisher: Elsevier BV
DOI: 10.1016/j.jprot.2018.11.007

Structural analysis of heavy oil fractions after hydrodenitrogenation by high-resolution tandem mass spectrometry and ion mobility spectrometry

Author(s): Johann Le Maître, Marie Hubert-Roux, Benoît Paupy, Sabrina Marceau, Christopher P. Rüger, Carlos Afonso, Pierre Giusti
Published in: Faraday Discussions, Issue 218, 2019, Page(s) 417-430, ISSN 1359-6640
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8fd00239h

Structural and functional insights into the unique CBS–CP12 fusion protein family in cyanobacteria

Author(s): Claudia Hackenberg, Johanna Hakanpää, Fei Cai, Svetlana Antonyuk, Caroline Eigner, Sven Meissner, Mikko Laitaoja, Janne Jänis, Cheryl A. Kerfeld, Elke Dittmann, Victor S. Lamzin
Published in: Proceedings of the National Academy of Sciences, Issue 115/27, 2018, Page(s) 7141-7146, ISSN 0027-8424
Publisher: National Academy of Sciences
DOI: 10.1073/pnas.1806668115

Early stage metabolic events associated with the establishment of Vitis vinifera – Plasmopara viticola compatible interaction

Author(s): Rui Nascimento, Marisa Maia, António E.N. Ferreira, Anabela B. Silva, Ana Ponces Freire, Carlos Cordeiro, Marta Sousa Silva, Andreia Figueiredo
Published in: Plant Physiology and Biochemistry, Issue 137, 2019, Page(s) 1-13, ISSN 0981-9428
Publisher: Elsevier BV
DOI: 10.1016/j.plaphy.2019.01.026

Screening hydrotreating catalysts for the valorization of a light cycle oil/scrap tires oil blend based on a detailed product analysis

Author(s): Roberto Palos, Timo Kekäläinen, Frank Duodu, Alazne Gutiérrez, José M. Arandes, Janne Jänis, Pedro Castaño
Published in: Applied Catalysis B: Environmental, Issue 256, 2019, Page(s) 117863, ISSN 0926-3373
Publisher: Elsevier BV
DOI: 10.1016/j.apcatb.2019.117863

A new optimization strategy for MALDI FTICR MS tissue analysis for untargeted metabolomics using experimental design and data modeling

Author(s): Justine Ferey, Florent Marguet, Annie Laquerrière, Stéphane Marret, Isabelle Schmitz-Afonso, Soumeya Bekri, Carlos Afonso, Abdellah Tebani
Published in: Analytical and Bioanalytical Chemistry, Issue 411/17, 2019, Page(s) 3891-3903, ISSN 1618-2642
Publisher: Springer Verlag
DOI: 10.1007/s00216-019-01863-6

Vitis vinifera ‘Pinot noir’ leaves as a source of bioactive nutraceutical compounds

Author(s): Marisa Maia, António E. N. Ferreira, Gonçalo Laureano, Ana Patrícia Marques, Vukosava M. Torres, Anabela Bernardes Silva, Ana Rita Matos, Carlos Cordeiro, Andreia Figueiredo, Marta Sousa Silva
Published in: Food & Function, Issue 10/7, 2019, Page(s) 3822-3827, ISSN 2042-650X
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8fo02328j

Rapid visualization of chemically related compounds using Kendrick mass defect as a filter in mass spectrometry imaging

Author(s): Christopher Kune, Andrea McCann, Raphael La Rocca, Anthony Arguelles Arias, Mathieu Tiquet, Daan Van Kruining, Pilar Martinez-Martinez, Marc Ongena, Gauthier Eppe, Loïc Quinton, Johann Far, Edwin De Pauw
Published in: Analytical Chemistry, 2019, ISSN 0003-2700
Publisher: American Chemical Society
DOI: 10.1021/acs.analchem.9b03333

Uncovering markers for downy mildew resistance in grapevine through mass spectrometry-based metabolomics

Author(s): Marisa Maia, António E. N. Ferreira, Ana P. Marques, Joana Figueiredo, Ana Ponces Freire, Carlos Cordeiro, Andreia Figueiredo, and Marta Sousa Silva
Published in: Revista de Ciências Agrárias, Issue Volume 42, 2018, Page(s) 48-53, ISSN 0871-018X
Publisher: -
DOI: 10.19084/rca.17066

Binding Motifs in the Naked Complexes of Target Amino Acids with an Excerpt of Antitumor Active Biomolecule: An Ion Vibrational Spectroscopy Assay

Author(s): Barbara Chiavarino, Rajeev K. Sinha, Maria Elisa Crestoni, Davide Corinti, Antonello Filippi, Caterina Fraschetti, Debora Scuderi, Philippe Maitre, Simonetta Fornarini
Published in: Chemistry – A European Journal, Issue 27/7, 2021, Page(s) 2348-2360, ISSN 0947-6539
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202003555

Molecular Mechanism of LEDGF/p75 Dimerization

Author(s): Magadalena Hořejší Zdeněk Kukačka Petr Novák Michael Kugler Jiří Brynda Jan DeRijck Frauke Christ Zeger Debyser Václav Veverka
Published in: Structure, Issue 28/12, 2020, Page(s) 1288-1299.e7, ISSN 0000-0000
Publisher: Science Direct
DOI: 10.1016/j.str.2020.08.012

Applications of Infrared Multiple Photon Dissociation (IRMPD) to the Detection of Posttranslational Modifications

Author(s): Philippe Maitre, Debora Scuderi, Davide Corinti, Barbara Chiavarino, Maria Elisa Crestoni, Simonetta Fornarini
Published in: Chemical Reviews, Issue 120/7, 2020, Page(s) 3261-3295, ISSN 0009-2665
Publisher: American Chemical Society
DOI: 10.1021/acs.chemrev.9b00395

Motif orientation matters: structural characterization of TEAD1 recognition of genomic DNA

Author(s): Růžena Filandrová, Karel Vališ, Jiří Černý, Josef Chmelík, Lukáš Slavata, Jan Fiala, Michal Rosůlek, Daniel Kavan, Petr Man, Tomáš Chum, Marek Cebecauer, Daniele Fabris, Petr Novák
Published in: Structure, 2020, ISSN 0000-0000
Publisher: Science Direct
DOI: 10.1016/j.str.2020.11.018

Purification, molecular characterization and ligand binding properties of the major donkey seminal plasma protein DSP-1

Author(s): Alim, Sk; Cheppali, S. K; Laitaoja, M.; Talluri, T. R.; Jänis, J.; Swamy, M. J.
Published in: International Journal of Biological Macromolecules, Issue 00000000, 2022, ISSN 0000-0000
Publisher: Elsevier
DOI: 10.1016/j.ijbiomac.2021.11.177

Compositional analysis of essential oil and solvent extracts of Norway spruce sprouts by ultrahigh‐resolution mass spectrometry

Author(s): Mofikoya, O. O., Mäkinen, M., Jänis, J.
Published in: Phytochemical Analysis, Issue 00000000, 2021, ISSN 0000-0000
Publisher: -
DOI: 10.1002/pca.3097

Short-lived intermediates (encounter complexes) in cisplatin ligand exchange elucidated by infrared ion spectroscopy

Author(s): Davide Corinti, Cecilia Coletti, Nazzareno Re, Roberto Paciotti, Philippe Maître, Barbara Chiavarino, Maria Elisa Crestoni, Simonetta Fornarini
Published in: International Journal of Mass Spectrometry, Issue 435, 2019, Page(s) 7-17, ISSN 1387-3806
Publisher: Elsevier BV
DOI: 10.1016/j.ijms.2018.10.012

An Integrative Structural BiologyAnalysis of Von Willebrand FactorBinding and Processing byADAMTS-13 in Solution

Author(s): Del Amo-Maestro L, Sagar A, Pompach P, Goulas T, Scavenius C, Ferrero DS, Castrillo-Briceño M, Taulés M, Enghild JJ, Bernadó P, Gomis-Rüth FX.
Published in: Journal of Molecular Biology, Issue 00000000, 2021, ISSN 0000-0000
Publisher: Elsevier
DOI: 10.1016/j.jmb.2021.166954

A Dynamic Core in Human NQO1 Controls the Functional and Stability Effects of Ligand Binding and Their Communication across the Enzyme Dimer.

Author(s): Eduardo Salido; David J. Timson; Pavla Vankova; Petr Man; Angel L. Pey
Published in: Biomolecules, Issue 5, 2019, ISSN 0000-0000
Publisher: Creative Commons
DOI: 10.20944/preprints201910.0281.v1

Extraction of Crude Oil Endogenous Surfactants by an Optimum Three-Phase Microemulsion System: Relation between Interfacial Behavior and a Molecular Fingerprint Obtained by Ultrahigh-Resolution Mass Spectrometry

Author(s): Lemahieu, G.; Le Maître, J.; Mase, C.; Maillard, J.; Ontiveros, J. F.; Ligiero, L.; Loriau, M.; Giusti, P.; Afonso, C.; Aubry, J.-M.; Molinier, V.
Published in: Energy & Fuels, Issue 00000000, 2021, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acs.energyfuels.1c02524

Grapevine leaf MALDI-MS imaging reveals the localisation of a putatively identified sucrose metabolite associated to Plasmopara viticola development

Author(s): Maia, M., McCann, A., Malherbe, C., Far, J., Cunha, J., Eiras-Dias, J., Cordeiro, C., Eppe, G., Quinton, L., Figueiredo, A., De Pauw, E.*, Sousa Silva, M.*
Published in: Frontiers in Plant Science, 2022, ISSN 0000-0000
Publisher: Frontiers
DOI: 10.3389/fpls.2022.1012636

Integrative Metabolomics Reveals Deep Tissue and Systemic Metabolic Remodeling in Glioblastoma

Author(s): Gilard, V.; Ferey, J.; Marguet, F.; Fontanilles, M.; Ducatez, F.; Pilon, C.; Lesueur, C.; Pereira, T.; Basset, C.; Schmitz-Afonso, I.; Fioré, F. D.; Laquerrière, A.; Afonso, C.; Derrey, S.; Marret, S.; Bekri, S.; Tebani, A.
Published in: Cancers, Issue 00000000, 2021, ISSN 0000-0000
Publisher: MDPI
DOI: 10.3390/cancers13205157

Adaptive Pixel Mass Recalibration for Mass Spectrometry Imaging Based on Locally Endogenous Biological Signals

Author(s): Rocca, R.L., Kune, C., Tiquet, M., Stuart, L., Eppe, G., Alexandrov, T., de Pauw, E., Quinton, L.
Published in: Analytical Chemistry, Issue 00000000, 2021, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acs.analchem.0c05071

Investigation of Aging Processes in Bitumen at the Molecular Level with High-Resolution Fourier-Transform Ion Cyclotron Mass Spectrometry and Two-Dimensional Gas Chromatography Mass Spectrometry

Author(s): Anika Neumann, Uwe Käfer, Thomas Gröger, Thomas Wilharm, Ralf Zimmermann, Christopher P. Rüger
Published in: Energy & Fuels, Issue 34/9, 2020, Page(s) 10641-10654, ISSN 0887-0624
Publisher: American Chemical Society
DOI: 10.1021/acs.energyfuels.0c01242

Structural basis of the pleiotropic and specific phenotypic consequences of missense mutations in the multifunctional NAD(P)H:quinone oxidoreductase 1 and their pharmacological rescue.

Author(s): Pacheco-Garcia JL, Anoz-Carbonell E, Vankova P, Kannan A, Palomino-Morales R, Mesa-Torres N, Salido E, Man P, Medina M, Naganathan AN, Pey AL.
Published in: Redox Biology, Issue 00000000, 2021, ISSN 0000-0000
Publisher: Elsevier
DOI: 10.1016/j.redox.2021.102112

Deciphering the structure of itaconate‐based unsaturated polyester resins by high resolution mass spectrometry

Author(s): Julien Molina, Ziad Mahmoud, Marie Hubert‐Roux, Nathalie Azaroual, Carlos Afonso, Anne‐Sophie Schuller, Christian Rolando
Published in: Polymer International, Issue 69/11, 2020, Page(s) 1140-1151, ISSN 0959-8103
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/pi.6049

Solution Condition-Dependent Formation of Gas-Phase Protomers of Alpha-Synuclein in Electrospray Ionization

Author(s): Frederik Lermyte, Alina Theisen, Peter B. O’Connor
Published in: Journal of the American Society for Mass Spectrometry, Issue 32/1, 2021, Page(s) 364-372, ISSN 1044-0305
Publisher: Elsevier BV
DOI: 10.1021/jasms.0c00373

Insights into Cisplatin Binding to Uracil and Thiouracils from IRMPD Spectroscopy and Tandem Mass Spectrometry

Author(s): Davide Corinti, Maria Elisa Crestoni, Barbara Chiavarino, Simonetta Fornarini, Debora Scuderi, Jean-Yves Salpin
Published in: Journal of the American Society for Mass Spectrometry, Issue 31/4, 2020, Page(s) 946-960, ISSN 1044-0305
Publisher: Elsevier BV
DOI: 10.1021/jasms.0c00006

Mass spectrometry-based metabolomics in grapevine and wine fingerprinting

Author(s): Marta Sousa Silva, Carlos Cordeiro
Published in: Science & Wine blog, 2019, ISSN 0000-0000
Publisher: -

Structural basis of heterotetrameric assemblyand disease mutations in the humancis-prenyltransferase complex

Author(s): Lisnyansky Bar-El M, Vaňková P, Yeheskel A, Simhaev L, Engel H, Man P, Haitin Y, Giladi M
Published in: NATURE COMMUNICATIONS, Issue 00000000, 2020, ISSN 0000-0000
Publisher: Springer Nature
DOI: 10.1038/s41467-020-18970-z

Imaging Metabolites in Agar-Based Bacterial Co-Cultures with Minimal Sample Preparation using a DIUTHAME Membrane in Surface-Assisted Laser Desorption/Ionization Mass Spectrometry

Author(s): Müller, W.H., McCann, A., Arias, A.A., Malherbe, C., Quinton, L., De Pauw, E., Eppe, G.
Published in: Chemistry Select, Issue 00000000, 2022, ISSN 0000-0000
Publisher: European Chemistry Societies Publishing
DOI: 10.1002/slct.202200734

Structural Analysis of Neutral Nitrogen Compounds Refractory to the Hydrodenitrogenation Process of Heavy Oil Fractions by High-Resolution Tandem Mass Spectrometry and Ion Mobility–Mass Spectrometry

Author(s): Johann Le Maître, Benoit Paupy, Marie Hubert-Roux, Sabrina Marceau, Christopher Rüger, Carlos Afonso, Pierre Giusti
Published in: Energy & Fuels, Issue 34/8, 2020, Page(s) 9328-9338, ISSN 0887-0624
Publisher: American Chemical Society
DOI: 10.1021/acs.energyfuels.0c01160

Facile Determination of Phosphorylation Sites in Peptides Using Two-Dimensional Mass Spectrometry

Author(s): Johanna Paris, Tomos E. Morgan, Christopher A. Wootton, Mark P. Barrow, John O’Hara, Peter B. O’Connor
Published in: Analytical Chemistry, Issue 92/10, 2020, Page(s) 6817-6821, ISSN 0003-2700
Publisher: American Chemical Society
DOI: 10.1021/acs.analchem.0c00884

On the mechanism of calcium-dependent activation of NADPH oxidase 5 (NOX5)

Author(s): Millana-Fañanas E, Todesca S, Siccorello A, Masino L, Pompach P, Magnani F, Pastore A, Mattevi A
Published in: The Febs Journal, Issue 00000000, 2021, ISSN 0000-0000
Publisher: John Wiley & Sons Ltd
DOI: 10.1111/febs.15160

Development of hypoallergenic variants of the major horse allergen Equ c 1 for immunotherapy by rational structure based engineering

Author(s): Jaana Haka, Merja H. Niemi, Pekka Mattila, Janne Jänis, Kristiina Takkinen, Juha Rouvinen
Published in: Scientific Reports, Issue 9/1, 2019, ISSN 2045-2322
Publisher: Nature Publishing Group
DOI: 10.1038/s41598-019-56812-1

Early modification of cytochrome c by hydrogen peroxide triggers its fast degradation

Author(s): Nataša Tomášková, Petr Novák, Tibor Kožár, Martina Petrenčáková, Daniel Jancura, Ghazaleh Yassaghi, Petr Man, Erik Sedlák
Published in: International Journal of Biological Macromolecules, Issue 174, 2021, Page(s) 413-423, ISSN 0141-8130
Publisher: Elsevier BV
DOI: 10.1016/j.ijbiomac.2021.01.189

Comparison of Silica and Cellulose Stationary Phases to Analyze Bitumen by High-Performance Thin-Layer Chromatography Coupled to Laser Desorption Ionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

Author(s): Oscar Lacroix-Andrivet, Marie Hubert-Roux, Anna Luiza Mendes Siqueira, Yang Bai, Carlos Afonso
Published in: Energy & Fuels, Issue 34/8, 2020, Page(s) 9296-9303, ISSN 0887-0624
Publisher: American Chemical Society
DOI: 10.1021/acs.energyfuels.0c00709

Binary Simplification as an Effective Tool in MetabolomicsData Analysis

Author(s): Traquete, F.; Luz, J.; Cordeiro, C.; Sousa Silva, M.; Ferreira, A.E.N
Published in: Metabolites, Issue 00000000, 2021, ISSN 0000-0000
Publisher: MDPI
DOI: 10.3390/metabo11110788

Infrared Multiple Photon Dissociation Spectroscopy of Protonated Cyameluric Acid

Author(s): """Olmedo, Walter E. Jimenez, Liliana B. Cruz-Ortiz, Andres F. Maitre, Philippe Pino, Gustavo A. Rossa, Maximiliano"""
Published in: The journal of physical chemistry. A, Issue 00000000, 2021, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.0c09394

Structural Insights from Tandem Mass Spectrometry, Ion Mobility-Mass Spectrometry, and Infrared/Ultraviolet Spectroscopy on Sphingonodin I: Lasso vs Branched-Cyclic Topoisomers

Author(s): Dit Fouque, Kevin Jeanne Scutelnic, Valeriu Hegemann, Julian D. Rebuffat, Sylvie Maitre, Philippe Rizzo, Thomas R. Fernandez-Lima, Francisco
Published in: Journal of the American Society for Mass Spectrometry, Issue 00000000, 2021, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/jasms.1c00041

Ion Mobility Mass Spectrometry for Structural Elucidation of Petroleum Compounds

Author(s): Acter, T.; Uddin, N.; Cho, E.; Riches, E.; Giusti, P.; Afonso, C.; Kim, S.
Published in: TrAC Trends in Analytical Chemistry, 2022, ISSN 0000-0000
Publisher: Elsevier
DOI: 10.1016/j.trac.2022.116597

Xylonolactonase from Caulobacter crescentus Is a MononuclearNonheme Iron Hydrolase

Author(s): Pääkkönen, J., Penttinen, L., Andberg, M., Koivula, A., Hakulinen, N., Rouvinen, J., & Jänis, J.
Published in: Biochemistry, Issue 00000000, 2021, ISSN 0000-0000
Publisher: American Chemical Society
DOI: 10.1021/acs.biochem.1c00249

Fourier transform ion cyclotron resonance mass spectrometry for the analysis of molecular composition and batch‐to‐batch consistency of plant‐derived polyphenolic ligands developed for biomedical application

Author(s): Alexander Ya. Zherebker, Gleb D. Rukhovich, Oleg N. Kharybin, Elena I. Fedoros, Irina V. Perminova, Evgeny N. Nikolaev
Published in: Rapid Communications in Mass Spectrometry, Issue 34/18, 2020, ISSN 0951-4198
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/rcm.8850

Elusive intermediates in cisplatin reaction with target amino acids: Platinum(II)-cysteine complexes assayed by IR ion spectroscopy and DFT calculations

Author(s): Corinti, Davide; Paciotti, Roberto; Coletti, Cecilia; Re, Nazzareno; Chiavarino, Barbara; Crestoni, Maria Elisa; Fornarini, Simonetta
Published in: Journal of Inorganic Biochemistry, 2022, ISSN 0000-0000
Publisher: Science Direct
DOI: 10.1016/j.jinorgbio.2022.112017

Characterization and Valorization of ‘Sulmona Red Garlic’ Peels and Small Bulbs

Author(s): Cairone, Francesco; Cesa, Stefania; Maccelli, Alessandro; Crestoni, Maria Elisa; Menghini, Luigi; Carradori, Simone; Marinacci, Beatrice; Gallorini, Marialucia; Elsallabi, Osama; Pesce, Mirko; Patruno, Antonia
Published in: Antioxidants, 2022, Page(s) -, ISSN 0000-0000
Publisher: MDPI
DOI: 10.3390/antiox11112088

Conserved cysteine dioxidation enhances membrane interaction of human Cl − intracellular channel 5

Author(s): Alisa Ferofontov, Pavla Vankova, Petr Man, Moshe Giladi, Yoni Haitin
Published in: The FASEB Journal, Issue 34/8, 2020, Page(s) 9925-9940, ISSN 0892-6638
Publisher: Federation of American Societies for Experimental Biology
DOI: 10.1096/fj.202000399r

Thermokinetic Analysis of Protein Subunit Exchange by Variable-Temperature Native Mass Spectrometry

Author(s): Senthil K. Thangaraj, Salman James, Juha Rouvinen, Janne Jänis
Published in: Biochemistry, Issue 58/50, 2019, Page(s) 5025-5029, ISSN 0006-2960
Publisher: American Chemical Society
DOI: 10.1021/acs.biochem.9b00911

Graph Properties of Mass-Difference Networks for Profiling and Discrimination in Untargeted Metabolomics

Author(s): Traquete, F., Luz, J., Cordeiro, C., Sousa Silva, M.*, Ferreira
Published in: Frontiers in Molecular Biosciences, 2022, ISSN 0000-0000
Publisher: Frontiers
DOI: 10.3389/fmolb.2022.917911

Impact of Thermal Stress on Abrasive Dust from a Carbon Fiber-Reinforced Concrete Composite

Author(s): Koch, Arne; Friederici, Lukas; Fiala, Petra; Springer, Armin; Di Bucchianico, Sebastiano; Stintz, Michael; Frank, Marcus; Rüger, Christopher Paul; Streibel, Thorsten; Zimmermann, Ralf
Published in: Fibers, 2022, ISSN 0000-0000
Publisher: MDPI
DOI: 10.3390/fib10050039

Cation-π Interactions between a Noble Metal and a Polyfunctional Aromatic Ligand: Ag+(benzylamine)

Author(s): Davide Corinti, Alessandro Maccelli, Barbara Chiavarino, Markus Schütz, Aude Bouchet, Otto Dopfer, Maria Elisa Crestoni, Simonetta Fornarini
Published in: Chemistry – A European Journal, Issue 00000000, 2022, ISSN 0000-0000
Publisher: John Wiley & Sons, Ltd
DOI: 10.1002/chem.202200300

Influence of cross-linker polarity on selectivity towards lysine side chains

Author(s): Zdeněk Kukačka; Jan Fiala; Petr Novák
Published in: http://www.preprints.org/manuscript/202002.0088/v1, Issue 10, 2020, ISSN 0000-0000
Publisher: Science Direct
DOI: 10.20944/preprints202002.0088.v1

Nanoemulsions of Satureja montana Essential Oil: Antimicrobial and Antibiofilm Activity against Avian Escherichia coli Strains

Author(s): Federica Rinaldi, Linda Maurizi, Antonietta Lucia Conte, Massimiliano Marazzato, Alessandro Maccelli, Maria Elisa Crestoni, Patrizia Nadia Hanieh, Jacopo Forte, Maria Pia Conte, Carlo Zagaglia, Catia Longhi, Carlotta Marianecci, Maria Grazia Ammendolia, Maria Carafa
Published in: Pharmaceutics, Issue 13/2, 2021, Page(s) 134, ISSN 1999-4923
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/pharmaceutics13020134

Adaptive pixel mass recalibration for mass spectrometry imaging based on locally endogenous biological signals

Author(s): Raphaël La Rocca, Christopher Kune, Mathieu Tiquet, Lachlan Stuart, Gauthier Eppe, Theodore Alexandrov, Edwin De Pauw, Loïc Quinton
Published in: 2020
Publisher: -
DOI: 10.26434/chemrxiv.12901679

Phase relationships in two-dimensional mass spectrometry

Author(s): Maria A. van Agthoven; Marc-André Delsuc; Tomos E. Morgan; David P. A. Kilgour; David P. A. Kilgour; Alice M. Lynch; Alice M. Lynch; Peter B. O’Connor; Mark P. Barrow; Christopher A. Wootton; Lionel Chiron
Published in: ISSN: 1044-0305, Issue 9, 2019, ISSN 0000-0000
Publisher: PubMed
DOI: 10.1007/s13361-019-02308-1

Deconvolution of isotopic pattern in 2D-FTICR Mass Spectrometry of peptides and proteins

Author(s): Duciel, Laura; Cherni, Afef; Delsuc, Marc-André
Published in: Issue 5, 2019, ISSN 0000-0000
Publisher: eprint arXiv:1906.06218

The chemical universe of wine revealed by FT-ICR-MS metabolomic

Author(s): Sousa Silva, M. & Cordeiro. C.
Published in: Sociedad Española de Espectrometría de Masas - XRSEEM, 2022, Page(s) -
Publisher: Sociedad Española de Espectrometría de Masas - XRSEEM

Comprehensive high resolution mass spectrometric evolved gas analysis in the context of Petroleomics: Analysis of bitumen, heavy crude oils and asphaltenes

Author(s): Christopher P. Rüger, Anika Neumann, Christoph Grimmer, Uwe Käfer, Thomas Gröger, Thorsten Streibel, Martin Sklorz, Ralf Zimmermann
Published in: EFTMS Conference, Issue 23.4. - 27.4.2018, 2018
Publisher: -

Comprehensive mass spectrometric evolved gas analysis in the context of petroleomics

Author(s): Christopher P. Rüger, Anika Neumann, Christoph Grimmer, Uwe Käfer, Martin Sklorz, Ralf Zimmermann
Published in: DGMS Conference, Issue 11.3. - 15.3.2018, 2018
Publisher: -

Comparison of Xe/Kr atmospheric pressure photo ionisation (APPI) to atmospheric pressure chemical ionisation for the analysis of complex mixtures

Author(s): Anika Neumann, Christopher P. Rüger, Martin Sklorz, Ralf Zimmermann
Published in: DGMS Conference, Issue 11.3. - 15.3.2018, 2018
Publisher: -

Comparison of Xe/Kr atmospheric pressure photo ionisation (APPI) to atmospheric pressure chemical ionisation for the analysis of complex petrochemical mixtures

Author(s): Anika Neumann, Christopher P. Rüger, Martin Sklorz, Ralf Zimmermann
Published in: EFTMS Conference, Issue 23.4. - 27.4.2018, 2018
Publisher: -

"""Structural investigation of natural organic matter using direct fractionation and selective isotopic labeling coupled to fticr ms"" "

Author(s): """Alexander Zherebker, Yury Kostyukevich, Evgeny Shirshin, Oleg Kharybin, Alexey Kononikhin, Irina V Perminova, Evgeny Nikolaev"" "
Published in: IMSC Conference, Issue 26.08-31.08 2018, 2018
Publisher: -

Ion source multiplexing on a single mass spectrometer

Author(s): Yury Kostyukevich, Alexander Zherebker, Evgeny Nikolaev
Published in: IMSC Conference, Issue 26.08-31.08 2018, 2018
Publisher: -

Characterization of hydroxymethylbilane synthase and its acute intermittent porphyria associated mutants by Fourier transform ion cyclotron resonance mass spectrometry

Author(s): Janne Jänis, Helene J. Bustad, Juha Kallio, Mikko Laitaoja, Karen Toska, Inari Kursula and Aurora Martinez
Published in: Proceedings of the ASMS conference on Mass Spectrometry, Issue 2018, 2018
Publisher: -

A GA for non-uniform sampling harmonic analysis

Author(s): Ulviya Abdulkarimova, Igor Santos Peretta, Anna Ouskova Leonteva, Younes Monjid, Rabih Amhaz, Marc Haegelin, Pierre Collet, Christian Rolando
Published in: Proceedings of the 2020 Genetic and Evolutionary Computation Conference Companion, 2020, Page(s) 253-254, ISBN 9781450371278
Publisher: ACM
DOI: 10.1145/3377929.3390008

Unraveling compound taxonomy through artificial inteligence

Author(s): Henrique Silva
Published in: 2022, Page(s) -, ISSN 0000-0000
Publisher: FCUL

Développements d’algorithmes d'apprentissage machine pour l'analyse automatique de données biophysiques de haute résolution.Not already published. PhD thesis defended on September 23, 2022.The manuscript will be made public soon by the university.

Author(s): Laura Duciel
Published in: 2022, Page(s) -
Publisher: -

The assembly of protein complexes in vivo: Pathways and stability

Author(s): Mariana Louro
Published in: 2022
Publisher: FCUL

Magnetic resonance mass spectrometry: From proteomics to protein complexes

Author(s): Cordeiro, C. & Sousa Silva, M.
Published in: Sociedad Española de Espectrometría de Masas - XRSEEM, 2022, Page(s) -
Publisher: Sociedad Española de Espectrometría de Masas - XRSEEM

Estudo de N‐alquilamino 2’‐,3’‐ e 4’‐cloropropriofenonas por GC‐MS/MS e FT-ICR

Author(s): Daniela Pinto
Published in: 2022, Page(s) -, ISSN 0000-0000
Publisher: FCUL

The invisible world of fingerprints revealed by mass spectrometry

Author(s): Mariana Pereira
Published in: 2022, Page(s) -
Publisher: FCUL

The assembly of protein complexes in vivo: Pathways and stability

Author(s): Mariana Louro
Published in: UNIVERSIDADE DE LISBOA, 2022
Publisher: UNIVERSIDADE DE LISBOA

Metabolomics in Crop Research – Current and Emerging Methodologies

Author(s): Sousa Silva, M., Figueiredo, A., Roessner, U., Cordeiro, C.,
Published in: 2019, ISBN 9782889631582
Publisher: Frontiers in Plant Science
DOI: 10.3389/978-2-88963-158-2

Intellectual Property Rights

"FTICR 365 ""Software Package for Fourier Transform Ion Cyclotronic Resonance Spectrometry"""

Application/Publication number: IDDN FR 001 250014 000 R P 2019 000 31235 IDDN FR 001 250014 000 R P 2019 000 31235
Date: 2019-06-12
Applicant(s): CASC4DE

LinX

Application/Publication number: 0483490 - MBÚ 2018 RIV CZ eng L4 0483490 - MBÚ 2018 RIV CZ eng L4
Date: 2018-01-01

LinX

Application/Publication number: 0483490 - MBÚ 2018 RIV CZ eng L4 0483490 - MBÚ 2018 RIV CZ eng L4
Date: 2018-01-01

OPEN DYNAMICALLY HARMONIZED ION TRAP FOR ION CYCLOTRON RESONANCE MASS SPECTROMETER

Application/Publication number: 20 20113304
Date: 2020-04-10
Applicant(s): SKOLKOVO INSTITUTE OF SCIENCE AND TECHNOLOGY

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