Methods to extract molecular and bulk chemical information from series of complex mass spectra with limited mass resolution

No abstract is available for this paper.

• Publication year

  2015

• Venue

  International Journal of Mass Spectrometry

• Publication date

  2015-10-15

• Fields of study

  Chemistry

• Identifiers
  DOI 10.1016/J.IJMS.2015.08.011
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Statistical precision of the intensities retrieved from constrained fitting of overlapping peaks in high-resolution mass spectra

  2014cited by this paper
• A large source of low-volatility secondary organic aerosol

  2014cited by this paper
• Overview of the Manitou experimental forest observatory: Site description and selected science results from 2008 to 2013

  2014cited by this paper
• The First Combined Thermal Desorption Aerosol Gas Chromatograph—Aerosol Mass Spectrometer (TAG-AMS)

  2014cited by this paper
• Semicontinuous measurements of gas–particle partitioning of organic acids in a ponderosa pine forest using a MOVI-HRToF-CIMS

  2013cited by this paper
• High-resolution chemical ionization mass spectrometry (ToF-CIMS): application to study SOA composition and processing

  2013cited by this paper
• A new software tool for the analysis of high resolution PTR-TOF mass spectra

  2013cited by this paper
• ChemCalc: A Building Block for Tomorrow's Chemical Infrastructure

  2013cited by this paper
• Identification of water-soluble organic carbon in non-urban aerosols using ultrahigh-resolution FT-ICR mass spectrometry: organic anions

  2012cited by this paper
• A Chemical Ionization High-Resolution Time-of-Flight Mass Spectrometer Coupled to a Micro Orifice Volatilization Impactor (MOVI-HRToF-CIMS) for Analysis of Gas and Particle-Phase Organic Species

  2012cited by this paper
• Carbon oxidation state as a metric for describing the chemistry of atmospheric organic aerosol.

  2011cited by this paper
• A field-deployable, chemical ionization time-of-flight mass spectrometer

  2011cited by this paper
• Enhanced spectral analysis of C-TOF Aerosol Mass Spectrometer data: Iterative residual analysis and cumulative peak fitting

  2011cited by this paper
• Bayesian nonparametric models for peak identification in maldi-tof mass spectroscopy

  2011cited by this paper
• A two-dimensional volatility basis set - Part 2: Diagnostics of organic-aerosol evolution

  2011cited by this paper
• The 2005 Study of Organic Aerosols at Riverside (SOAR-1): instrumental intercomparisons and fine particle composition

  2011cited by this paper
• On data analysis in PTR-TOF-MS: From raw spectra to data mining

  2011cited by this paper
• Water-soluble organic compounds at a mountain-top site in Colorado, USA

  2010cited by this paper
• Particulate Organic Matter Detection Using a Micro-Orifice Volatilization Impactor Coupled to a Chemical Ionization Mass Spectrometer (MOVI-CIMS)

  2010cited by this paper
• High resolution PTR-TOF: Quantification and formula confirmation of VOC in real time

  2010cited by this paper
• Development of negative-ion proton-transfer chemical-ionization mass spectrometry (NI-PT-CIMS) for the measurement of gas-phase organic acids in the atmosphere

  2008cited by this paper
• O/C and OM/OC ratios of primary, secondary, and ambient organic aerosols with high-resolution time-of-flight aerosol mass spectrometry.

  2008cited by this paper
• Ion mobility-mass spectrometry.

  2008cited by this paper
• Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

  2007cited by this paper
• Known and Unexplored Organic Constituents in the Earth's Atmosphere

  2007cited by this paper
• Metabolomic database annotations via query of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm

  2006cited by this paper
• An In-Situ Instrument for Speciated Organic Composition of Atmospheric Aerosols: Thermal Desorption Aerosol GC/MS-FID (TAG)

  2006cited by this paper
• Field-deployable, high-resolution, time-of-flight aerosol mass spectrometer.

  2006cited by this paper
• Atmospheric Chemistry and Physics Partially oxidised organic components in urban aerosol using

  2004cited by this paper
• High mass measurement accuracy determination for proteomics using multivariate regression fitting: application to electrospray ionization time-of-flight mass spectrometry.

  2003cited by this paper
• Automated reduction and interpretation of

  2000cited by this paper
• Formation of atmospheric particles from organic acids produced by forests

  1998cited by this paper
• High Accuracy Molecular Weight Determination and Variation Characterization of Proteins Up To 80 ku by Ionspray Mass Spectrometry

  1991cited by this paper
• Improved evaluation of high-resolution mass spectra through the investigation of peak shapes and isotopic contributions

  1981cited by this paper
• Improved evaluation of high-resolution mass spectra through the investigation of peak shapes and isotopic contributions: II. Interpretation of limited series of peaks

  1981cited by this paper

• An intercomparison of aircraft sulfur dioxide measurements in clean and polluted marine environments

  2026influential citation
• Measurements and Modeling of GUV222-Driven Increases in SOA Concentrations in an Unoccupied Office

  2026cites this paper
• Real-Time Measurements of Gas-Phase Medium-Chain Chlorinated Paraffins Reveal Daily Changes in Gas-Particle Partitioning Controlled by Ambient Temperature

  2025cites this paper
• Quantifying ambient concentration and emission profile of D5-siloxane of a residential neighborhood in the Greater Houston area.

  2025cites this paper
• Burn parameters affect PAH emissions at conditions relevant for prescribed fires

  2025cites this paper
• AutoSpect: an all-in-one software solution for automated processing of LA-ICP-TOF-MS datasets

  2025cites this paper
• Organic composition of ultrafine particles formed from automotive braking.

  2025cites this paper
• Influencing factors of the gas–particle distribution of oxygenated organic molecules in the urban atmosphere and deviation from equilibrium partitioning: a random forest model study

  2025cites this paper
• The evolution of carbon oxidation state during secondary organic aerosol formation from individual and mixed organic precursors

  2025cites this paper
• An algorithm for automatic fitting and formula assignment in atmospheric mass spectra

  2025cites this paper
• Quantifying the Spatial and Temporal Distributions of Volatile Chemical Products (VCPs) in the Greater Houston Area

  2025cites this paper
• Ozonolysis of Terpene Flavor Additives in Vaping Emissions: Elevated Production of Reactive Oxygen Species and Oxidative Stress

  2024cites this paper
• Contribution of cooking emissions to the urban volatile organic compounds in Las Vegas, NV

  2024cites this paper
• Impact of Biomass Burning on Arctic Aerosol Composition

  2024cites this paper
• Emission of Volatile Organic Compounds to the Atmosphere from Photochemistry in Thermokarst Ponds in Subarctic Canada

  2024cites this paper
• Parameterizations of US wildfire and prescribed fire emission ratios and emission factors based on FIREX-AQ aircraft measurements

  2024cites this paper
• Resolving Atmospheric Oxygenated Organic Molecules in Urban Beijing Using Online Ultrahigh-Resolution Chemical Ionization Mass Spectrometry.

  2024cites this paper
• Application of fuzzy c-means clustering for analysis of chemical ionization mass spectra: insights into the gas phase chemistry of NO3-initiated oxidation of isoprene

  2024cites this paper
• Reactive chlorine-, sulfur-, and nitrogen-containing volatile organic compounds impact atmospheric chemistry in the megacity of Delhi during both clean and extremely polluted seasons

  2024cites this paper
• Identifying and correcting interferences to PTR-ToF-MS measurements of isoprene and other urban volatile organic compounds

  2024influential citation
• Linking Precursors and Volatility of Ambient Oxygenated Organic Aerosols Using Thermal Desorption Measurement and Machine Learning

  2024cites this paper
• Quantifying New Sources of Ambient Organic Aerosol and Their Roles in Particle Growth Using Oxygenated Organic Molecule (OOM) Tracers

  2024cites this paper
• Molecular composition of organic aerosols in urban and marine atmosphere: A comparison study using FIGAERO-I-CIMS, ESI-FT-ICR MS, and GC × GC-EI-ToF-MS

  2024cites this paper
• A New Methodology for High Spatiotemporal Resolution Measurements of Air Volatile Organic Compounds: From Sampling to Data Deconvolution.

  2024cites this paper
• Emission characteristics of reactive organic gases (ROGs) from industrial volatile chemical products (VCPs) in the Pearl River Delta (PRD), China

  2024cites this paper
• Characterization and Seasonal Variation of PM2.5 Composition in Xi’an, Northwest China: Oxygenated and Nitrogenous Organic Aerosol

  2024cites this paper
• A mass defect-based approach for the automatic construction of peak lists for databases of mass spectra with limited resolution: Application to time-of-flight secondary ion mass spectrometry data.

  2024cites this paper
• Airborne observations over the North Atlantic Ocean reveal the importance of gas-phase urea in the atmosphere

  2023cites this paper
• The Capability of CI-Orbitrap for Gas-Phase Analysis in Atmospheric Chemistry: A Comparison with the Cl-APi-TOF Technique

  2023cites this paper
• Oxidized and Unsaturated: Key Organic Aerosol Traits Associated with Cellular Reactive Oxygen Species Production in the Southeastern United States

  2023cites this paper
• Effects of storage conditions on molecular-level composition of organic aerosol particles

  2023cites this paper
• Effects of storage conditions on the molecular-level composition of organic aerosol particles

  2023cites this paper
• Formation of Highly Oxidized Organic Compounds and Secondary Organic Aerosol from α-Thujene Ozonolysis.

  2023cites this paper
• Mass Spectra Fitting as Diagnostic Tool for Magnetron Plasmas Generated in Ar and Ar/H2 Gases with Tungsten Targets

  2023cites this paper
• Online detection of airborne nanoparticle composition with mass spectrometry: Recent advances, challenges, and opportunities

  2023cites this paper
• Technical note: Effects of storage conditions on molecular-level composition of organic aerosol particles

  2023cites this paper
• Generalized Kendrick analysis for improved visualization of atmospheric mass spectral data

  2023cites this paper
• Measurement report: Underestimated reactive organic gases from residential combustion – insights from a near-complete speciation

  2023cites this paper
• Molecular Characterization of Brown Carbon Chromophores in Atmospherically Relevant Samples and Their Gas‐Particle Distribution and Diurnal Variation in the Atmosphere

  2023cites this paper
• Chemical identification of new particle formation and growth precursors through positive matrix factorization of ambient ion measurements

  2023cites this paper
• Oxygenated volatile organic compounds (VOCs) as significant but varied contributors to VOC emissions from vehicles

  2022influential citation
• Unexpected High Contribution of Residential Biomass Burning to Non‐Methane Organic Gases (NMOGs) in the Yangtze River Delta Region of China

  2022cites this paper
• Oxygenated VOCs as significant but varied contributors to VOC emissions from vehicles

  2022cites this paper
• Insufficient Condensable Organic Vapors Lead to Slow Growth of New Particles in an Urban Environment.

  2022cites this paper
• Combined application of online FIGAERO-CIMS and offline LC-Orbitrap mass spectrometry (MS) to characterize the chemical composition of secondary organic aerosol (SOA) in smog chamber studies

  2022influential citation
• Tracing the Formation of Secondary Aerosols Influenced by Solar Radiation and Relative Humidity in Suburban Environment

  2022influential citation
• Review of technologies and their applications for the speciated detection of RO2 radicals.

  2022cites this paper
• The influence of the addition of isoprene on the volatility of particles formed from the photo-oxidation of anthropogenic–biogenic mixtures

  2022influential citation
• The influence of the addition of a reactive low SOA yield VOC on the volatility of particles formed from photo-oxidation of anthropogenic – biogenic mixtures

  2022cites this paper
• Online measurements of cycloalkanes based on NO+ chemical ionization in proton transfer reaction time-of-flight mass spectrometry (PTR-ToF-MS)

  2022cites this paper
• Scaled Kendrick Mass Defect Analysis for Improved Visualization of Atmospheric Mass Spectral Data

  2022cites this paper
• Supplementary material to "Combined application of Online FIGAERO-CIMS and Offline LC-Orbitrap MS to Characterize the Chemical Composition of SOA in Smog Chamber Studies"

  2021cites this paper
• A review of microbial and chemical assessment of indoor surfaces

  2021cites this paper
• Evolution of Sea Spray Aerosol Particle Phase State Across a Phytoplankton Bloom

  2021cites this paper
• Characterization of thermal decomposition of oxygenated organic compounds in FIGAERO-CIMS

  2021influential citation
• Design, characterization, and first field deployment of a novel aircraft-based aerosol mass spectrometer combining the laser ablation and flash vaporization techniques

  2021cites this paper
• Volatile chemical product emissions enhance ozone and modulate urban chemistry

  2021cites this paper
• Chemical characterization of oxygenated organic compounds in the gas phase and particle phase using iodide CIMS with FIGAERO in urban air

  2021influential citation
• Chemical characterisation of benzene oxidation products under high- and low-NOx conditions using chemical ionisation mass spectrometry

  2021cites this paper
• Atmospheric organic vapors in two European pine forests measured by a Vocus PTR-TOF: insights into monoterpene and sesquiterpene oxidation processes

  2021cites this paper
• GLOVOCS - Master compound assignment guide for proton transfer reaction mass spectrometry users

  2021cites this paper
• Measurement of ammonia, amines and iodine compounds using protonated water cluster chemical ionization mass spectrometry

  2020cites this paper
• The capability of CI-Orbitrap for gas-phase analysis in atmospheric chemistry: A comparison with the CI-APi-TOF technique.

  2020cites this paper
• Venus' Mass Spectra Show Signs of Disequilibria in the Middle Clouds

  2020cites this paper
• Volatile organic compound emissions from solvent- and water-borne coatings – compositional differences and tracer compound identifications

  2020cites this paper
• Measurements of higher alkanes using NO+ chemical ionization in PTR-ToF-MS: important contributions of higher alkanes to secondary organic aerosols in China

  2020cites this paper
• Predictions of the glass transition temperature and viscosity of organic aerosols from volatility distributions

  2020cites this paper
• Source identification of atmospheric organic vapors in two European pine forests: Results from Vocus PTR-TOF observations

  2020cites this paper
• Evaluation of the chemical composition of gas- and particle-phase products of aromatic oxidation

  2020cites this paper
• Predictions of the glass transition temperature and viscosity of organic aerosols by volatility distributions

  2020cites this paper
• FIGAERO in urban air

  2020cites this paper
• Volatile organic compound emissions from solvent-and water-1 borne coatings : compositional differences and tracer compound 2 identifications 3 4

  2020cites this paper
• Orbitool: a software tool for analyzing online Orbitrap mass spectrometry data

  2020cites this paper
• Supplement of Impact of NO x on secondary organic aerosol ( SOA ) formation from α-pinene and β-pinene photooxidation : the role of highly oxygenated organic nitrates

  2020cites this paper
• Chemical characterisation of benzene oxidation products under high and low NOx conditions using chemical ionisation mass spectrometry

  2020cites this paper
• PRODUCTION OF CONDENSIBLE VAPOURS FROM MONOTERPENE OXIDATION

  2020cites this paper
• Real-time organic aerosol chemical speciation in the indoor environment using extractive electrospray ionization mass spectrometry.

  2020cites this paper
• The Impact of Molecular Oxygen on Anion Composition in a Hazy Archean Earth Atmosphere

  2020cites this paper
• CI-Orbitrap: An Analytical Instrument To Study Atmospheric Reactive Organic Species.

  2019cites this paper
• A Novel Approach for Simple Statistical Analysis of High-Resolution 1 Mass Spectra

  2019cites this paper
• Supplement to manuscript: Impact of NOx on secondary organic aerosol (SOA) formation from α-pinene and β-pinene photo-oxidation: the role of highly oxygenated organic nitrates By: I. Pullinen,

  2019cites this paper
• A novel approach for simple statistical analysis of high-resolution mass spectra

  2019cites this paper
• Measurement of ammonia, amines and iodine species using protonated water cluster chemical ionization mass spectrometry

  2019cites this paper
• Gas-Phase Detection of Fluorotelomer Alcohols and Other Oxygenated Per- and Polyfluoroalkyl Substances by Chemical Ionization Mass Spectrometry.

  2019cites this paper
• Chemical Composition of Gas-Phase Positive Ions during Laboratory Simulations of Titan’s Haze Formation

  2019cites this paper
• Responses to Reviewer’s Comments

  2019cites this paper
• Chemical evolution of atmospheric organic carbon over multiple generations of oxidation

  2018influential citation
• An omnipresent diversity and variability in the chemical composition of atmospheric functionalized organic aerosol

  2018cites this paper
• Evaluating the performance of five different chemical ionization techniques for detecting gaseous oxygenated organic species

  2018cites this paper
• Evaluating the performance of five different 1 chemical ionization techniques for detecting gaseous 2 oxygenated organic species

  2018cites this paper
• Influence of Multiphase Processes on the Chemistry and Measurement of Organic Compounds in Indoor and Outdoor Environments

  2018influential citation
• A model framework to retrieve thermodynamic and kinetic properties of organic aerosol from composition-resolved thermal desorption measurements

  2018cites this paper
• Impact of Thermal Decomposition on Thermal Desorption Instruments: Advantage of Thermogram Analysis for Quantifying Volatility Distributions of Organic Species.

  2017cites this paper
• Secondary Organic Aerosols: Development and Application of New Techniques in Chamber and Field Experiments

  2017cites this paper
• Observations of VOC emissions and photochemical products over US oil- and gas-producing regions using high-resolution H3O+ CIMS (PTR-ToF-MS)

  2017cites this paper
• Experimental study of H 2 SO 4 aerosol nucleation at high ionization levels

  2017cites this paper
• Insights into organic-aerosol sources via a novel laser-desorption/ionization mass spectrometry technique applied to one year of PM 10 samples from nine sites in central Europe

  2017cites this paper
• Field intercomparison of the gas/particle partitioning of oxygenated organics during the Southern Oxidant and Aerosol Study (SOAS) in 2013

  2017cites this paper
• Comprehensive characterization of atmospheric organic carbon at a forested site

  2017cites this paper
• Proton-Transfer-Reaction Mass Spectrometry: Applications in Atmospheric Sciences.

  2017cites this paper