InSpectra - A platform for identifying emerging chemical threats.

[1]  Jamie R. Nuñez,et al.  Exploring chemical space in non-targeted analysis: a proposed ChemSpace tool , 2022, Analytical and Bioanalytical Chemistry.

[2]  Der-Yen Lee,et al.  Recent advances in LC-MS-based metabolomics for clinical biomarker discovery. , 2022, Mass spectrometry reviews.

[3]  Caroline H. Johnson,et al.  TidyMass an object-oriented reproducible analysis framework for LC–MS data , 2022, Nature Communications.

[4]  M. Pirrung,et al.  Concentrations of Tire Additive Chemicals and Tire Road Wear Particles in an Australian Urban Tributary. , 2022, Environmental science & technology.

[5]  P. Choi,et al.  From Centroided to Profile Mode: Machine Learning for Prediction of Peak Width in HRMS Data , 2021, Analytical chemistry.

[6]  P. Choi,et al.  Naive Bayes classification model for isotopologue detection in LC-HRMS data , 2021, Chemometrics and Intelligent Laboratory Systems.

[7]  Jochen F Mueller,et al.  Analytical uncertainties in a longitudinal study - A case study assessing serum levels of per- and poly-fluoroalkyl substances (PFAS). , 2021, International journal of hygiene and environmental health.

[8]  Emma L. Schymanski,et al.  patRoon: open source software platform for environmental mass spectrometry based non-target screening , 2020, Journal of Cheminformatics.

[9]  Kevin V. Thomas,et al.  An assessment of quality assurance/quality control efforts in high resolution mass spectrometry non-target workflows for analysis of environmental samples , 2020, TrAC Trends in Analytical Chemistry.

[10]  P. Haddad,et al.  Prediction of Analyte Retention Time in Liquid Chromatography. , 2020, Analytical chemistry.

[11]  Yutaka Yamada,et al.  A lipidome atlas in MS-DIAL 4 , 2020, Nature Biotechnology.

[12]  Simon Rogers,et al.  Feature-Based Molecular Networking in the GNPS Analysis Environment , 2019, Nature Methods.

[13]  Christine M. Aceves,et al.  Reproducible molecular networking of untargeted mass spectrometry data using GNPS , 2019, Nature Protocols.

[14]  Malcolm J. Reid,et al.  A Self Adjusting Algorithm for the Non-targeted Feature Detection of High Resolution Mass Spectrometry Coupled with Liquid Chromatography Profile Data. , 2019, Analytical chemistry.

[15]  Emma L. Schymanski,et al.  Nontarget Screening Reveals Time Trends of Polar Micropollutants in a Riverbank Filtration System , 2019, Environmental science & technology.

[16]  Reza Aalizadeh,et al.  NORMAN digital sample freezing platform: A European virtual platform to exchange liquid chromatography high resolution-mass spectrometry data and screen suspects in “digitally frozen” environmental samples , 2019, TrAC Trends in Analytical Chemistry.

[17]  Malcolm J Reid,et al.  Letter to the Editor: Optimism for Nontarget Analysis in Environmental Chemistry. , 2019, Environmental science & technology.

[18]  Emma L. Schymanski,et al.  The role of analytical chemistry in exposure science: Focus on the aquatic environment. , 2019, Chemosphere.

[19]  P. Thai,et al.  A National Wastewater Monitoring Program for a better understanding of public health: A case study using the Australian Census. , 2019, Environment international.

[20]  Alejandra N. González-Beltrán,et al.  PhenoMeNal: processing and analysis of metabolomics data in the cloud , 2018, bioRxiv.

[21]  Daniel J. Blankenberg,et al.  The Galaxy platform for accessible, reproducible and collaborative biomedical analyses: 2018 update , 2018, Nucleic Acids Res..

[22]  Emma L. Schymanski,et al.  Exploring the Potential of a Global Emerging Contaminant Early Warning Network through the Use of Retrospective Suspect Screening with High-Resolution Mass Spectrometry. , 2018, Environmental science & technology.

[23]  Malcolm J Reid,et al.  Combining a Deconvolution and a Universal Library Search Algorithm for the Nontarget Analysis of Data-Independent Acquisition Mode Liquid Chromatography-High-Resolution Mass Spectrometry Results. , 2018, Environmental science & technology.

[24]  Antony J. Williams,et al.  The CompTox Chemistry Dashboard: a community data resource for environmental chemistry , 2017, Journal of Cheminformatics.

[25]  J. Hollender,et al.  Unravelling Contaminants in the Anthropocene Using Statistical Analysis of Liquid Chromatography-High-Resolution Mass Spectrometry Nontarget Screening Data Recorded in Lake Sediments. , 2017, Environmental science & technology.

[26]  Emma L. Schymanski,et al.  Nontarget Screening with High Resolution Mass Spectrometry in the Environment: Ready to Go? , 2017, Environmental science & technology.

[27]  K. Reinert,et al.  OpenMS: a flexible open-source software platform for mass spectrometry data analysis , 2016, Nature Methods.

[28]  Kristian Fog Nielsen,et al.  Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking , 2016, Nature Biotechnology.

[29]  D. Wishart,et al.  Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification. , 2016, Analytical chemistry.

[30]  Annemarie P van Wezel,et al.  Data-driven prioritization of chemicals for various water types using suspect screening LC-HRMS. , 2016, Water research.

[31]  Erik Schultes,et al.  The FAIR Guiding Principles for scientific data management and stewardship , 2016, Scientific Data.

[32]  Emma L. Schymanski,et al.  Suspect and nontarget screening approaches to identify organic contaminant records in lake sediments , 2014, Analytical and Bioanalytical Chemistry.

[33]  David S. Wishart,et al.  CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra , 2014, Nucleic Acids Res..

[34]  Pieter C. Dorrestein,et al.  Mass spectrometry of natural products: current, emerging and future technologies. , 2014, Natural product reports.

[35]  Natalie I. Tasman,et al.  A Cross-platform Toolkit for Mass Spectrometry and Proteomics , 2012, Nature Biotechnology.

[36]  G. Siuzdak,et al.  XCMS Online: a web-based platform to process untargeted metabolomic data. , 2012, Analytical chemistry.

[37]  J. Pleil.  Categorizing Biomarkers of the Human Exposome and Developing Metrics for Assessing Environmental Sustainability , 2012, Journal of toxicology and environmental health. Part B, Critical reviews.

[38]  Lennart Martens,et al.  mzML—a Community Standard for Mass Spectrometry Data* , 2010, Molecular & Cellular Proteomics.

[39]  Matej Oresic,et al.  MZmine 2: Modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data , 2010, BMC Bioinformatics.

[40]  M. Hirai,et al.  MassBank: a public repository for sharing mass spectral data for life sciences. , 2010, Journal of mass spectrometry : JMS.

[41]  T. Backhaus,et al.  Low-Level Exposure to Multiple Chemicals: Reason for Human Health Concerns? , 2007, Environmental health perspectives.

[42]  P. Howard,et al.  Are there other persistent organic pollutants? A challenge for environmental chemists. , 2006, Environmental science & technology.

[43]  R. Abagyan,et al.  XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification. , 2006, Analytical chemistry.

[44]  Chris F. Taylor,et al.  A common open representation of mass spectrometry data and its application to proteomics research , 2004, Nature Biotechnology.