Analytical Chemistry

Bruker pulse sequences and experimental data for FESTA methods for the analysis of mixtures of 19F-containing species by measurement of doubly selective 1D TCOSY 1H spectra.

Bruker pulse sequences and experimental data for the DISPEL method of suppressing 13C satellites in 1H NMR

PubChemLite is a subset of PubChem (https://pubchem.ncbi.nlm.nih.gov/) selected from major categories of the Table of Contents page at the PubChem Classification Browser (https://pubchem.ncbi.nlm.nih.gov/classification/#hid=72). This version of PubChemLite for Exposomics Version 1.31.0 (see original dataset at DOI: 10.5281/zenodo.10695523) has predicted collision cross section (CCS) values for 8 adducts provided by Libin Xu and team at CCSbase (https://ccsbase.net/). PubChemLite exposomics is compiled from 10 categories: AgroChemInfo, BioPathway, DrugMedicInfo, FoodRelated, PharmacoInfo, SafetyInfo, ToxicityInfo, KnownUse, DisorderDisease, Identification CCS adducts provided are: [M+H]+, [M+K]+, [M+NH4]+, [M+Na-2H]-, [M+Na]+, [M-H]-,[M]+,[M]- Details on the CCS prediction are given here: Ross, D. H., Cho, J. H. & Xu, L. Anal. Chem. (2020). doi:10.1021/acs.analchem.9b05772 PubChemLite is described in Schymanski et al. (2021) DOI: 10.1186/s13321-021-00489-0 PubChemCIDs have been collapsed by InChIKey first block, reporting the structure from the most annotated CID, plus related CIDs. Entries that will be ignored by MetFrag (salts, disconnected substances) or cause errors (e.g. transition metals) have been removed. The Patent and PubMed ID counts are extracted from files on the PubChem FTP site. The "AnnoTypeCount" term counts how many of the categories are represented, the subsequent column (named per category) counts the number of annotation categories available in the next sub-category of the TOC entry. These files can be used "as is" as localCSV for MetFrag Command Line (https://ipb-halle.github.io/MetFrag/) - please do NOT upload these files directly to the web interface, they are too large and will be available in a drop-down menu. Further details are described in Schymanski et al. (2021) DOI:10.1186/s13321-021-00489-0. NOTE: The latest PubChemLite for Exposomics version can be downloaded at DOI:10.5281/zenodo.5995885 (currently updating monthly). This file will be updated shortly after. Please cite this data source, the PubChemLite article DOI:10.1186/s13321-021-00489-0 and the CCS article DOI: 10.1021/acs.analchem.9b05772 when using this dataset.

Raw data for Method development of application for microsensors in (bio)electrochemical systems to measure pH, H2 and ORP in 3D graphite cathodes

Raw data for Method development of application for microsensors in (bio)electrochemical systems to measure pH, H2 and ORP in 3D graphite cathodes

Diagrammatic sketches of the in situ SPRM-ARI single nanoparticle moisture absorption system. Comparison of the predicted and measured hygroscopic growth factors of (a) NaCl, (b) NaNO3, (c) glucose, and (d) oxalic acid (OA) particles with a dry diameter of 90 nm. Hygroscopic growth and deliquescence of bicomponent nanoparticles (90 nm in size) with the NaCl-to-NaNO3 mass ratios of (a) 3:1, (b) 1:1, and (c) 1:3. Hygroscopic growth and deliquescence of NaCl + glucose bicomponent nanoparticles (90 nm in size) with the NaCl-to-glucose mass ratios of (a) 3:1, (b) 1:1, and (c) 1:3. Hygroscopic growth and deliquescence of NaCl + OA nanoparticles (90 nm in the size) with the NaCl-to-OA mass ratios of (a) 3:1, (b) 1:1, and (c) 1:3. Comparison of water contents in nanoparticles (90 nm in size)

Detection of volatile organic compounds (VOCs) in human urine has potential application value in screening for disease and toxin exposure. However, the current technologies are too slow to detect the concentration of VOCs in fresh urine. In this study, we developed a novel ultrasonic nebulization extraction proton transfer reaction mass spectrometry (UNE-PTR-MS) technology. The urinary VOCs can be rapidly extracted to gaseous VOCs using the UNE system and then delivered using a carrier gas to the PTR-MS instrument for rapid detection. The carrier gas flow and sample size were optimized to 100 mL/min and 100 mu L, respectively. The limits of detection (LODs) and response time of the UNE-PTR-MS were evaluated by detecting three VOCs that are common in human urine: methanol, acetaldehyde, and acetone. The LODs determined for methanol (4.47 mu g/L), acetaldehyde (1.98 mu g/L), and acetone (3.47 mu g/L) are 2-3 orders of magnitude lower than the mean concentrations of that in healthy human urine. The response time of the UNE-PTR-MS is 34 s and only 0.66 mL of urine is required for a full scan. The repeatability of this UNE-PTR-MS was evaluated, and the relative standard deviations of 5 independent determinations were between 4.62% and 5.21%. Lastly, the UNE-PTR-MS was applied for detection of methanol, acetaldehyde, and acetone in real human urine to test matrix effects, yielding relative recoveries of between 88.39% and 94.54%. These results indicate the UNE-PTR-MS can be used for the rapid detection of VOCs in a drop of urine and has practical potential for diagnosing disease or toxin exposure.

This data set is uploaded as supporting information for the Analytical Chemistry publication, entitled: Two-Dimensional and Three-Dimensional Time-of-Flight Secondary 2 Ion Mass Spectrometry Image Feature Extraction Using a Spatially 3 Aware Convolutional Autoencoder Files are as follows: multicellular_spheroid.mat - MATLAB workspace file containing peak-picked ToF-SIMS data (hyperspectral array) for the multicellular tumour spheroid sample. Data has been normalised to total ion count per pixel. Additional details about the dataset can be found in the published article. If you use this data set in your work, please cite our work as follows: Wil Gardner, David A. Winkler, Suzanne M. Cutts, Steven A. Torney, Geoffrey A. Pietersz, Benjamin W. Muir, and Paul J. Pigram. Analytical Chemistry 2022 94 (22), 7804-7813 DOI: 10.1021/acs.analchem.1c05453

Version 6.0.1 of the UniDec software source code. UniDec is a Bayesian deconvolution program for deconvolution of mass spectra and ion mobility-mass spectra. It was originally published in: M. T. Marty, A. J. Baldwin, E. G. Marklund, G. K. A. Hochberg, J. L. P. Benesch, C. V. Robinson, Anal. Chem. 2015, 87, 4370-4376. Detailed descriptions of the algorithm are provided in the paper and subsequent papers. Please cite us if you use UniDec in your research. This software is made freely available under a modified BSD license. Please refer to the LICENSE and readme.md files within any of the Zip files for details. For inquiries regarding the contents of this dataset, please contact the Corresponding Author listed in the README.txt file. Administrative inquiries (e.g., removal requests, trouble downloading, etc.) can be directed to data-management@arizona.edu

ToF-SIMS hyperspectral imaging data, presented as an unfolded array. Nine individual ToF-SIMS images stiched together from either positive or negative ion mode. Each row represents a sample treatment and the colums are sample replicates.