The Experts below are selected from a list of 213 Experts worldwide ranked by ideXlab platform
Valérie Gabelica - One of the best experts on this subject based on the ideXlab platform.
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Collision Cross sections of phosphoric acid cluster anions in helium measured by drift tube ion mobility mass spectrometry
Journal of the American Society for Mass Spectrometry, 2020Co-Authors: Valentina Calabrese, Frédéric Rosu, Valérie Gabelica, Helene Lavanant, Carlos AfonsoAbstract:In the last years, ion mobility mass spectrometry (IMS-MS) has improved structural analysis and compound identification by giving access to the Collision Cross section (CCS). An increasingly wide a...
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Drift Tube Ion Mobility: How to Reconstruct Collision Cross Section Distributions from Arrival Time Distributions?
Analytical chemistry, 2017Co-Authors: Adrien Marchand, Sandrine Livet, Frédéric Rosu, Valérie GabelicaAbstract:Ion mobility spectrometry allows one to determine ion Collision Cross sections, which are related to ion size and shape. Collision Cross sections (CCS) are usually discussed based on the peak center, yet the width of each peak contains further information on the distribution of Collision Cross sections of each conformational ensemble. Here, we analyze how to convert arrival time distributions (ATD) to CCS distributions (CCSD). With a calibration curve taking into account the CCS dependence of the time spent outside the mobility region, one can reconstruct CCS distributions with correct peak center values. However, the peak widths are incorrectly rendered because ion diffusion, which affects the peak width in the time domain, is irrelevant to Collision Cross sections. For drift tube ion mobility, we describe a new method, coined “FWHMstep”, using step-field experiment and processing the peak’s full width at half maximum to reconstruct CCSDs. The width of the CCS distributions helps to characterize the anal...
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Drift Tube Ion Mobility: How to Reconstruct Collision Cross Section Distributions from Arrival Time Distributions?
Analytical Chemistry, 2017Co-Authors: Adrien Marchand, Sandrine Livet, Frédéric Rosu, Valérie GabelicaAbstract:Ion mobility spectrometry allows one to determine ion Collision Cross sections, which are related to ion size and shape. Collision Cross sections (CCS) are usually discussed based on the peak center, yet the width of each peak contains further information on the distribution of Collision Cross sections of each conformational ensemble. Here, we analyze how to convert arrival time distributions (ATD) to CCS distributions (CCSD). With a calibration curve taking into account the CCS dependence of the time spent outside the mobility region, one can reconstruct CCS distributions with correct peak center values. However, the peak widths are incorrectly rendered because ion diffusion, which affects the peak width in the time domain, is irrelevant to Collision Cross sections. For drift tube ion mobility, we describe a new method, coined “FWHMstep”, using step-field experiment and processing the peak’s full width at half maximum to reconstruct CCSDs. The width of the CCS distributions helps to characterize the analyte’s structural heterogeneity, and/or its flexibility (i.e., the variety of ways the analyte ions can rearrange following electrospray into kinetically stable gas-phase conformations).
Adrien Marchand - One of the best experts on this subject based on the ideXlab platform.
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Drift Tube Ion Mobility: How to Reconstruct Collision Cross Section Distributions from Arrival Time Distributions?
Analytical chemistry, 2017Co-Authors: Adrien Marchand, Sandrine Livet, Frédéric Rosu, Valérie GabelicaAbstract:Ion mobility spectrometry allows one to determine ion Collision Cross sections, which are related to ion size and shape. Collision Cross sections (CCS) are usually discussed based on the peak center, yet the width of each peak contains further information on the distribution of Collision Cross sections of each conformational ensemble. Here, we analyze how to convert arrival time distributions (ATD) to CCS distributions (CCSD). With a calibration curve taking into account the CCS dependence of the time spent outside the mobility region, one can reconstruct CCS distributions with correct peak center values. However, the peak widths are incorrectly rendered because ion diffusion, which affects the peak width in the time domain, is irrelevant to Collision Cross sections. For drift tube ion mobility, we describe a new method, coined “FWHMstep”, using step-field experiment and processing the peak’s full width at half maximum to reconstruct CCSDs. The width of the CCS distributions helps to characterize the anal...
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Drift Tube Ion Mobility: How to Reconstruct Collision Cross Section Distributions from Arrival Time Distributions?
Analytical Chemistry, 2017Co-Authors: Adrien Marchand, Sandrine Livet, Frédéric Rosu, Valérie GabelicaAbstract:Ion mobility spectrometry allows one to determine ion Collision Cross sections, which are related to ion size and shape. Collision Cross sections (CCS) are usually discussed based on the peak center, yet the width of each peak contains further information on the distribution of Collision Cross sections of each conformational ensemble. Here, we analyze how to convert arrival time distributions (ATD) to CCS distributions (CCSD). With a calibration curve taking into account the CCS dependence of the time spent outside the mobility region, one can reconstruct CCS distributions with correct peak center values. However, the peak widths are incorrectly rendered because ion diffusion, which affects the peak width in the time domain, is irrelevant to Collision Cross sections. For drift tube ion mobility, we describe a new method, coined “FWHMstep”, using step-field experiment and processing the peak’s full width at half maximum to reconstruct CCSDs. The width of the CCS distributions helps to characterize the analyte’s structural heterogeneity, and/or its flexibility (i.e., the variety of ways the analyte ions can rearrange following electrospray into kinetically stable gas-phase conformations).
Frédéric Rosu - One of the best experts on this subject based on the ideXlab platform.
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Collision Cross sections of phosphoric acid cluster anions in helium measured by drift tube ion mobility mass spectrometry
Journal of the American Society for Mass Spectrometry, 2020Co-Authors: Valentina Calabrese, Frédéric Rosu, Valérie Gabelica, Helene Lavanant, Carlos AfonsoAbstract:In the last years, ion mobility mass spectrometry (IMS-MS) has improved structural analysis and compound identification by giving access to the Collision Cross section (CCS). An increasingly wide a...
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Drift Tube Ion Mobility: How to Reconstruct Collision Cross Section Distributions from Arrival Time Distributions?
Analytical chemistry, 2017Co-Authors: Adrien Marchand, Sandrine Livet, Frédéric Rosu, Valérie GabelicaAbstract:Ion mobility spectrometry allows one to determine ion Collision Cross sections, which are related to ion size and shape. Collision Cross sections (CCS) are usually discussed based on the peak center, yet the width of each peak contains further information on the distribution of Collision Cross sections of each conformational ensemble. Here, we analyze how to convert arrival time distributions (ATD) to CCS distributions (CCSD). With a calibration curve taking into account the CCS dependence of the time spent outside the mobility region, one can reconstruct CCS distributions with correct peak center values. However, the peak widths are incorrectly rendered because ion diffusion, which affects the peak width in the time domain, is irrelevant to Collision Cross sections. For drift tube ion mobility, we describe a new method, coined “FWHMstep”, using step-field experiment and processing the peak’s full width at half maximum to reconstruct CCSDs. The width of the CCS distributions helps to characterize the anal...
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Drift Tube Ion Mobility: How to Reconstruct Collision Cross Section Distributions from Arrival Time Distributions?
Analytical Chemistry, 2017Co-Authors: Adrien Marchand, Sandrine Livet, Frédéric Rosu, Valérie GabelicaAbstract:Ion mobility spectrometry allows one to determine ion Collision Cross sections, which are related to ion size and shape. Collision Cross sections (CCS) are usually discussed based on the peak center, yet the width of each peak contains further information on the distribution of Collision Cross sections of each conformational ensemble. Here, we analyze how to convert arrival time distributions (ATD) to CCS distributions (CCSD). With a calibration curve taking into account the CCS dependence of the time spent outside the mobility region, one can reconstruct CCS distributions with correct peak center values. However, the peak widths are incorrectly rendered because ion diffusion, which affects the peak width in the time domain, is irrelevant to Collision Cross sections. For drift tube ion mobility, we describe a new method, coined “FWHMstep”, using step-field experiment and processing the peak’s full width at half maximum to reconstruct CCSDs. The width of the CCS distributions helps to characterize the analyte’s structural heterogeneity, and/or its flexibility (i.e., the variety of ways the analyte ions can rearrange following electrospray into kinetically stable gas-phase conformations).
Perdita Barran - One of the best experts on this subject based on the ideXlab platform.
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Using Collision Cross Section Distributions to Assess the Distribution of Collision Cross Section Values.
Analytical chemistry, 2020Co-Authors: Lukasz Migas, Eleanor Sinclair, Bruno Bellina, Perdita BarranAbstract:Careful transfer of ions into the gas-phase permits the measurement of protein structures, with ion mobility-mass spectrometry, which provides shape and stoichiometry information. Collision Cross sections (CCS) can be obtained from measurements made of the ions mobility through a given gas, and such structural information once obtained should also permit interlaboratory comparisons. However, until recently, there was not a recommended standard form for the reporting of such measurements. In this study, we explore the use of Collision Cross section distributions to allow comparisons of IM-MS data for commonly analyzed proteins. We present measurements from seven proteins aCross three IM-MS configurations, namely, an Agilent 6560 IMQToF, a Waters Synapt G2 possessing a TWIMS cell and a modified Synapt G2 possessing an RF confining linear field drift cell. Mobility measurements were taken using He and N2 as the drift gases. To aid comparability aCross instruments and best assess the corresponding gas-phase conformational landscapes of the protein "standards", we present the data in the form of averaged CCS distributions. For experiments carried out in N2, CCS values for the most compact ion conformations have an interinstrument variability of ≤3%, and the total CCS distributions are generally similar aCross platforms. For experiments carried out in He, we observe the total CCS distributions to follow the same trend as observed in N2, while CCS for the most compact ion conformations sampled on the 6560 are systematically smaller by up to 10% than those observed on the G2. The calibration procedure (for TWIMS) yields TWCCS for native-like proteins which are largely similar to those obtained on DTIMS instruments. We collate previously reported values of CCS for these proteins in the form of histograms which bear a remarkable similarity to the CCS distributions, reflecting the conformational heterogeneity of proteins and also how conformer populations can be altered on transfer from solution to the detector. This gives concern for some caution when calibrating sample protein drift times simply with single numeric CCS values.
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Using Collision Cross Section Distributions to Assess the Distribution of Collision Cross Section Values
2020Co-Authors: Aidan France, Lukasz Migas, Eleanor Sinclair, Bruno Bellina, Perdita BarranAbstract:In this study we explore the use of Collision Cross section distributions to allow comparability of IM-MS data for proteins on different instruments. We present measurements on seven standard proteins aCross three IM-MS configurations, namely an Agilent 6560 IM QToF, a Waters Synapt G2 possessing a TWIMS cell and a modified Synapt G2 possessing an RF confining linear field drift cell. Mobility measurements were taken using both He and N<sub>2</sub> as the drift gases. To aid comparability aCross instruments and best assess the corresponding gas-phase conformational landscapes of the protein ‘standards’ we present the data in the form of averaged Collision Cross section distributions.
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how useful is ion mobility mass spectrometry for structural biology the relationship between protein crystal structures and their Collision Cross sections in the gas phase
Analyst, 2011Co-Authors: Ewa Jurneczko, Perdita BarranAbstract:The technique of ion mobility mass spectrometry (IM-MS) has become of increasing interest for rapid analysis of the conformations adopted by biological macromolecules. It is currently used routinely for analysis of explosives and illegal substances in airport and military security. In biophysical research, it can be used to determine the temperature dependent rotationally averaged Collision Cross section of gas-phase ions of proteins and nucleic acids along with their mass to charge ratios. Nanoelectrospray ionisation allows the gentle transfer of intact biomolecules from solutions in which the native form(s) are present, into the solvent free environment of a mass spectrometer. It is believed by many researchers that the experimental Collision Cross sections of these molecules should have some relationship to crystal structure coordinates. In this review we outline the different experimental methods that can be used to measure ion mobility; we also describe methods used to calculate Collision Cross sections from input coordinates. Following this survey of the methodological approaches to IM-MS, we then summarise IM-MS data published to date for some monomeric peptides and small soluble proteins, along with Collision Cross sections calculated from their crystal structure coordinates. Finally we consider the relationship between experimental gas-phase conformations and those adopted in crystals and give an outlook on the application of IM-MS as a tool for structural biology.
Sandrine Livet - One of the best experts on this subject based on the ideXlab platform.
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Drift Tube Ion Mobility: How to Reconstruct Collision Cross Section Distributions from Arrival Time Distributions?
Analytical chemistry, 2017Co-Authors: Adrien Marchand, Sandrine Livet, Frédéric Rosu, Valérie GabelicaAbstract:Ion mobility spectrometry allows one to determine ion Collision Cross sections, which are related to ion size and shape. Collision Cross sections (CCS) are usually discussed based on the peak center, yet the width of each peak contains further information on the distribution of Collision Cross sections of each conformational ensemble. Here, we analyze how to convert arrival time distributions (ATD) to CCS distributions (CCSD). With a calibration curve taking into account the CCS dependence of the time spent outside the mobility region, one can reconstruct CCS distributions with correct peak center values. However, the peak widths are incorrectly rendered because ion diffusion, which affects the peak width in the time domain, is irrelevant to Collision Cross sections. For drift tube ion mobility, we describe a new method, coined “FWHMstep”, using step-field experiment and processing the peak’s full width at half maximum to reconstruct CCSDs. The width of the CCS distributions helps to characterize the anal...
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Drift Tube Ion Mobility: How to Reconstruct Collision Cross Section Distributions from Arrival Time Distributions?
Analytical Chemistry, 2017Co-Authors: Adrien Marchand, Sandrine Livet, Frédéric Rosu, Valérie GabelicaAbstract:Ion mobility spectrometry allows one to determine ion Collision Cross sections, which are related to ion size and shape. Collision Cross sections (CCS) are usually discussed based on the peak center, yet the width of each peak contains further information on the distribution of Collision Cross sections of each conformational ensemble. Here, we analyze how to convert arrival time distributions (ATD) to CCS distributions (CCSD). With a calibration curve taking into account the CCS dependence of the time spent outside the mobility region, one can reconstruct CCS distributions with correct peak center values. However, the peak widths are incorrectly rendered because ion diffusion, which affects the peak width in the time domain, is irrelevant to Collision Cross sections. For drift tube ion mobility, we describe a new method, coined “FWHMstep”, using step-field experiment and processing the peak’s full width at half maximum to reconstruct CCSDs. The width of the CCS distributions helps to characterize the analyte’s structural heterogeneity, and/or its flexibility (i.e., the variety of ways the analyte ions can rearrange following electrospray into kinetically stable gas-phase conformations).