Raw data files that were used in writing "Analysis of human plasma metabolites across different liquid chromatography/mass spectrometry platforms: Cross-platform transferable chemical signatures" by Kelly H. Telu, Xinjian Yan, William E. Wallace, Stephen E. Stein and Yamil Simón-Manso, Published paper: DOI: 10.1002/rcm.7475

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Liquid-chromatography-mass spectrometry (LC-MS) raw data sets from various instruments delivered in their native instrument format. 31 files in all. 7.5 GB data.

Data For Figures

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This dataset contains data presented in the figures of the paper "Semivolatile POA and parameterized total combustion SOA in CMAQv5.2: impacts on source strength and partitioning" published in Atmospheric Chemistry and Physics. It also links to the data archive of field observations. This dataset is associated with the following publication: Murphy, B., M. Woody, J. Jimenez, A.M. Carlton, P. Hayes, S. Liu, N. Ng, L. Russell, A. Setyan, L. Xu, J. Young, R. Zaveri, Q. Zhang, and H. Pye. Semivolatile POA and parameterized total combustion SOA in CMAQv5.2: impacts on source strength and partitioning. Atmospheric Chemistry and Physics. Copernicus Publications, Katlenburg-Lindau, GERMANY, 17: 11107-11133, (2017).

Isolation of Methylmercury Using Distillation and Anion-Exchange Chromatography for Isotopic Analyses in Natural Matrices Data Release

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This dataset consists of concentration and isotopic data for a method designed to isolate and analyze methylmercury. Several matrices (lab-based, and natural) were tested to ensure that the method was capable of recovering methylmercury amendments. Additionally, natural matrices (plankton and sediment) with ambient methylmercury were also analyzed to ensure that the method could be successfully applied to natural matrices. Separation tests for sediment, water, and biotic matrices showed acceptable recoveries (98 ± 5%, n = 54) and reproducible δ202Hg isotope results (2SD < 0.15 ‰) down to 5 ng of MeHg. This dataset is part of a complimentary paper published in Analytical and Bioanalytical Chemistry (link).

TROPESS Chemical Reanalysis HNO3 6-Hourly 3-dimensional Product V1 (TRPSCRHNO36H3D) at GES DISC

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The TROPESS Chemical Reanalysis HNO3 6-Hourly 3-dimensional Product contains vertical concentrations of nitric acid. The data are part of the Tropospheric Chemical Reanalysis v2 (TCR-2) for the period 2005-2021. TCR-2 uses JPL's Multi-mOdel Multi-cOnstituent Chemical (MOMO-Chem) data assimilation framework that simultaneously optimizes both concentrations and emissions of multiple species from multiple satellite sensors. The data files are written in the netCDF version 4 file format, and each file contains a year of data at 6-hourly resolution, and a spatial resolution of 1.125 x 1.125 degrees at 27 pressure levels between 1000 and 60 hPa. The principal investigator for the TCR-2 data is Miyazaki, Kazuyuki.

Dearborn GC-MS organic speciation data

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Ambient particulate matter organic speciation data from July - August, 2011. This dataset is associated with the following publication: Lynam, M., T. Dvonch, J. Turlington, D. Olson, and M. Landis. Combustion-Related Organic Species in Temporally Resolved Urban Airborne Particulate Matter. ATMOSPHERIC ENVIRONMENT. Elsevier Science Ltd, New York, NY, USA, 0(0): 1-33, (2017).

MARGA Chen et al 2016

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These data describe the chromatography characteristics of the MARGA instrument software as compared to an alternative, independent technique for chromatogram processing, including an assessment of accuracy, precision and method detection limit. This dataset is associated with the following publication: Chen, X., J. Walker, and C. Geron. Chromatography related performance of the Monitor for Aerosols and Gases in Ambient Air (MARGA): laboratory and field based evaluation. Atmospheric Measurement Techniques. Copernicus Publications, Katlenburg-Lindau, GERMANY, 10(3893): 3908, (2017).

Compound 530211: Benzeneacetic acid, 4-methoxy-alpha-[(trimethylsilyl)oxy]-, trimethylsilyl ester

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Chemical compound data from PubChem database. IUPAC Name: trimethylsilyl 2-(4-methoxyphenyl)-2-trimethylsilyloxyacetate. Molecular Formula: C15H26O4Si2. Molecular Weight: 326.53. This dataset contains comprehensive chemical information including structural data, physical properties, and biological activities. Useful for drug discovery, chemical research, and educational purposes.

Gas-Phase Detection of Fluorotelomer Alcohols and Other Oxygenated PFAS by Chemical Ionization Mass Spectrometry V1

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CIMS calibration curves for the FTOHs and other PFAS for which standards were available. PFOA signals during calibrations and sampling. CIMS unit mass resolution difference mass spectrum for one commercial sample. Molecular composition assignment isotopic distributions. and a. This dataset is associated with the following publication: Riedel, T., J. Lang, M. Strynar, A. Lindstrom, and J. Offenberg. Gas-Phase Detection of Fluorotelomer Alcohols and Other Oxygenated Per- and Polyfluoroalkyl Substances by Chemical Ionization Mass Spectrometry. Environmental Science & Technology Letters. American Chemical Society, Washington, DC, USA, 6(5): 289-293, (2019).

Compound 528664: Benzoic acid, 4-methyl-2-trimethylsilyloxy-, trimethylsilyl ester

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Chemical compound data from PubChem database. IUPAC Name: trimethylsilyl 4-methyl-2-trimethylsilyloxybenzoate. Molecular Formula: C14H24O3Si2. Molecular Weight: 296.51. This dataset contains comprehensive chemical information including structural data, physical properties, and biological activities. Useful for drug discovery, chemical research, and educational purposes.