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  Subjects -> CHEMISTRY (Total: 922 journals)
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CHEMISTRY (656 journals)            First | 1 2 3 4 | Last

Showing 401 - 600 of 735 Journals sorted alphabetically
Journal of Pure and Applied Chemistry Research     Open Access   (Followers: 3)
Journal of Raman Spectroscopy     Hybrid Journal   (Followers: 17)
Journal of Research Updates in Polymer Science     Hybrid Journal   (Followers: 3)
Journal of Saudi Chemical Society     Open Access  
Journal of Solid State Chemistry     Hybrid Journal   (Followers: 14)
Journal of Solution Chemistry     Hybrid Journal   (Followers: 2)
Journal of Structural Chemistry     Hybrid Journal   (Followers: 1)
Journal of Sulfur Chemistry     Hybrid Journal   (Followers: 3)
Journal of Supercritical Fluids     Hybrid Journal   (Followers: 4)
Journal of Superhard Materials     Hybrid Journal   (Followers: 1)
Journal of Surface Science and Technology     Hybrid Journal  
Journal of Surfactants and Detergents     Hybrid Journal   (Followers: 3)
Journal of Taibah University for Science     Open Access   (Followers: 1)
Journal of the American Chemical Society     Hybrid Journal   (Followers: 378)
Journal of the American Society for Mass Spectrometry     Hybrid Journal   (Followers: 31)
Journal of the American Society of Brewing Chemists     Full-text available via subscription   (Followers: 3)
Journal of the Bangladesh Chemical Society     Open Access  
Journal of the Chilean Chemical Society     Open Access   (Followers: 2)
Journal of the Iranian Chemical Society     Hybrid Journal  
Journal of the Korean Society for Applied Biological Chemistry     Hybrid Journal   (Followers: 1)
Journal of the Mexican Chemical Society     Open Access   (Followers: 2)
Journal of the Serbian Chemical Society     Open Access  
Journal of the Turkish Chemical Society, Section A : Chemistry     Open Access  
Journal of Theoretical and Computational Chemistry     Hybrid Journal   (Followers: 10)
JPC - Journal of Planar Chromatography - Modern TLC     Full-text available via subscription   (Followers: 2)
Jurnal Inovasi Pendidikan Kimia     Open Access   (Followers: 5)
Jurnal Katalisator     Open Access  
Jurnal Kimia (Journal of Chemistry)     Open Access  
Jurnal Kimia Riset     Open Access  
Jurnal Penelitian Sains (JPS)     Open Access  
Karadeniz Chemical Science and Technology     Open Access  
Karbala International Journal of Modern Science     Open Access   (Followers: 3)
Kinetics and Catalysis     Hybrid Journal   (Followers: 5)
Konfigurasi : Jurnal Pendidikan Kimia dan Terapan     Open Access  
Korea-Australia Rheology Journal     Hybrid Journal  
Langmuir     Hybrid Journal   (Followers: 64)
Latvian Journal of Chemistry     Open Access   (Followers: 1)
Lebensmittelchemie     Hybrid Journal   (Followers: 1)
Lipid Insights     Open Access  
Luminescence     Hybrid Journal   (Followers: 5)
Macromolecular Materials & Engineering     Hybrid Journal   (Followers: 5)
Macromolecular Rapid Communications     Hybrid Journal   (Followers: 10)
Macromolecular Research     Hybrid Journal   (Followers: 2)
Macromolecular Symposia     Hybrid Journal   (Followers: 3)
Macromolecular Theory and Simulations     Hybrid Journal   (Followers: 2)
Macromolecules     Hybrid Journal   (Followers: 52)
Maghrebian Journal of Pure and Applied Science     Full-text available via subscription  
Magnetic Resonance in Chemistry     Hybrid Journal   (Followers: 10)
Magnetochemistry     Open Access  
Marine Chemistry     Hybrid Journal   (Followers: 7)
Marine Drugs     Open Access   (Followers: 3)
MATEC Web of Conferences     Open Access   (Followers: 5)
Materials Characterization     Hybrid Journal   (Followers: 35)
Materials Chemistry Frontiers     Full-text available via subscription  
Materials Horizons     Full-text available via subscription   (Followers: 3)
Materials Research Bulletin     Hybrid Journal   (Followers: 28)
Materials Science Monographs     Full-text available via subscription   (Followers: 3)
Materials Science-Poland     Open Access   (Followers: 1)
Materials Sciences and Applications     Open Access   (Followers: 3)
MedChemComm     Full-text available via subscription   (Followers: 6)
Medicinal Chemistry Research     Hybrid Journal   (Followers: 12)
Mediterranean Journal of Chemistry     Open Access  
Metallography, Microstructure, and Analysis     Hybrid Journal   (Followers: 2)
Metallomics     Full-text available via subscription  
Micro and Nano Systems Letters     Open Access   (Followers: 6)
Microchimica Acta     Hybrid Journal   (Followers: 2)
Microporous and Mesoporous Materials     Hybrid Journal   (Followers: 10)
Modern Chemistry & Applications     Open Access   (Followers: 1)
Modern Research in Catalysis     Open Access   (Followers: 1)
Molbank     Open Access   (Followers: 1)
Molecular Astrophysics     Full-text available via subscription   (Followers: 1)
Molecules     Open Access   (Followers: 7)
Molecules and Cells     Hybrid Journal   (Followers: 1)
Monatshefte für Chemie - Chemical Monthly     Hybrid Journal   (Followers: 4)
Mongolian Journal of Chemistry     Open Access  
Moroccan Journal of Chemistry     Open Access  
Moroccan Journal of Heterocyclic Chemistry     Open Access  
Moscow University Chemistry Bulletin     Hybrid Journal   (Followers: 1)
MRS Bulletin     Full-text available via subscription   (Followers: 4)
MRS Online Proceedings     Full-text available via subscription   (Followers: 1)
Nachrichten aus der Chemie     Hybrid Journal   (Followers: 17)
Nano Convergence     Open Access   (Followers: 1)
Nano Reviews & Experiments     Open Access   (Followers: 14)
Nanochemistry Research     Open Access  
Nanocontainers     Open Access   (Followers: 1)
Nanomaterials and the Environment     Open Access   (Followers: 1)
Nanoscale     Full-text available via subscription   (Followers: 20)
Nanoscale Advances     Open Access   (Followers: 1)
Nanoscale Research Letters     Open Access   (Followers: 9)
Nanoscience and Nanotechnology Letters     Full-text available via subscription   (Followers: 22)
Nanospectroscopy     Open Access   (Followers: 2)
Natural Product Reports     Full-text available via subscription   (Followers: 10)
Natural Products Chemistry & Research     Open Access   (Followers: 1)
Natural Products Journal     Hybrid Journal   (Followers: 1)
Natural Science     Open Access   (Followers: 9)
Natural Volatiles & Essential Oils     Open Access  
Nature Chemistry     Full-text available via subscription   (Followers: 92)
Nature Protocols     Full-text available via subscription   (Followers: 72)
Nature Reviews Chemistry     Hybrid Journal   (Followers: 8)
New Journal of Chemistry     Full-text available via subscription   (Followers: 20)
Nitric Oxide     Hybrid Journal  
Nitrogen     Open Access   (Followers: 1)
Nova Biotechnologica et Chimica     Open Access  
Nukleonika     Open Access   (Followers: 2)
Open Chemistry     Open Access   (Followers: 6)
Open Chemistry Journal     Open Access  
Open Conference Proceedings Journal     Open Access  
Open Journal of Composite Materials     Open Access   (Followers: 20)
Open Journal of Inorganic Non-metallic Materials     Open Access   (Followers: 4)
Open Journal of Medicinal Chemistry     Open Access   (Followers: 5)
Open Journal of Polymer Chemistry     Open Access   (Followers: 13)
Open Journal of Synthesis Theory and Applications     Open Access  
Open Medicinal Chemistry Journal     Open Access  
Orbital - The Electronic Journal of Chemistry     Open Access   (Followers: 3)
Organic & Biomolecular Chemistry     Full-text available via subscription   (Followers: 74)
Organometallics     Hybrid Journal   (Followers: 22)
Organosulfur Chemistry     Full-text available via subscription  
Oxidation of Metals     Hybrid Journal   (Followers: 18)
Peptidomics     Open Access  
Pharmaceuticals     Open Access   (Followers: 6)
Pharmaceutics     Open Access   (Followers: 4)
Phosphorus, Sulfur, and Silicon and the Related Elements     Hybrid Journal   (Followers: 2)
Photochemistry and Photobiology     Hybrid Journal   (Followers: 4)
Physical Sciences Reviews     Hybrid Journal   (Followers: 1)
Physics and Materials Chemistry     Open Access   (Followers: 2)
Phytochemistry     Hybrid Journal   (Followers: 6)
Phytochemistry Letters     Full-text available via subscription   (Followers: 4)
Plasma     Open Access   (Followers: 2)
Plasma Chemistry and Plasma Processing     Hybrid Journal   (Followers: 6)
Polímeros : Ciência e Tecnologia     Open Access  
Polycyclic Aromatic Compounds     Hybrid Journal  
Polyhedron     Hybrid Journal   (Followers: 4)
Polymer Chemistry     Full-text available via subscription   (Followers: 25)
Polymer Degradation and Stability     Hybrid Journal   (Followers: 26)
Polymer Engineering & Science     Hybrid Journal   (Followers: 17)
Polymer Reviews     Hybrid Journal   (Followers: 36)
Polymer Science Series D     Hybrid Journal   (Followers: 4)
Polymer Testing     Hybrid Journal   (Followers: 129)
Polymer-Plastics Technology and Engineering     Hybrid Journal   (Followers: 5)
Polymers     Open Access   (Followers: 19)
Procedia Chemistry     Open Access  
Proceedings in Radiochemistry. A Supplement to Radiochimica Acta     Open Access   (Followers: 1)
Proceedings of the Combustion Institute     Full-text available via subscription   (Followers: 8)
Processes     Open Access  
Progress in Heterocyclic Chemistry     Full-text available via subscription   (Followers: 1)
Progress in Lipid Research     Hybrid Journal   (Followers: 3)
Progress in Organic Coatings     Hybrid Journal   (Followers: 9)
Progress in Polymer Science     Full-text available via subscription   (Followers: 37)
Progress in Reaction Kinetics and Mechanism     Full-text available via subscription   (Followers: 2)
Progress in Solid State Chemistry     Full-text available via subscription   (Followers: 3)
Progress in Surface Science     Full-text available via subscription   (Followers: 4)
Protein Science     Hybrid Journal   (Followers: 46)
Pure and Applied Chemistry     Hybrid Journal   (Followers: 8)
Química Nova     Open Access  
Quimica Viva     Open Access  
Radiochemistry     Hybrid Journal   (Followers: 2)
Rapid Communications in Mass Spectrometry     Hybrid Journal   (Followers: 31)
Reaction Chemistry & Engineering     Hybrid Journal  
Reaction Kinetics, Mechanisms and Catalysis     Hybrid Journal   (Followers: 2)
Recent Advances in Phytochemistry     Full-text available via subscription   (Followers: 3)
Recyclable Catalysis     Open Access   (Followers: 2)
Reports in Theoretical Chemistry     Open Access  
Research and Reports in Medicinal Chemistry     Open Access   (Followers: 3)
Research Journal of Phytochemistry     Open Access   (Followers: 3)
Review Journal of Chemistry     Hybrid Journal  
Reviews in Chemical Engineering     Hybrid Journal   (Followers: 6)
Reviews in Mineralogy and Geochemistry     Hybrid Journal   (Followers: 4)
Reviews of Adhesion and Adhesives     Full-text available via subscription  
Revista Boliviana de Química     Open Access  
Revista CENIC. Ciencias Quimicas     Open Access   (Followers: 2)
Revista Ciências Exatas e Naturais : RECEN     Open Access  
Revista Colombiana de Química     Open Access   (Followers: 1)
Revista Cubana de Química     Open Access  
Revista de Ciencia y Tecnología     Open Access  
Revista de Ciencias     Open Access  
Revista de la Societat Catalana de Química     Open Access  
Revista Debates em Ensino de Química     Open Access  
Revista ION     Open Access  
Revista Química : ciência, tecnologia e sociedade     Open Access  
RHAZES : Green and Applied Chemistry     Open Access  
RSC Advances     Open Access   (Followers: 33)
Rubber Chemistry and Technology     Full-text available via subscription   (Followers: 2)
Russian Chemical Reviews     Full-text available via subscription   (Followers: 4)
Russian Journal of Bioorganic Chemistry     Hybrid Journal   (Followers: 2)
Russian Journal of Coordination Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of General Chemistry     Hybrid Journal   (Followers: 1)
Russian Journal of Inorganic Chemistry     Hybrid Journal  
Sainstek : Jurnal Sains dan Teknologi     Open Access  
Science China Chemistry     Hybrid Journal   (Followers: 2)
Sciences & Technologie A : sciences exactes     Open Access  
Scientific Journal of Frontier Chemical Development     Open Access   (Followers: 2)
Scientific Reports     Open Access   (Followers: 76)
Sensors and Actuators B: Chemical     Hybrid Journal   (Followers: 17)
Separation & Purification Reviews     Hybrid Journal   (Followers: 8)
Separation Science and Technology     Hybrid Journal   (Followers: 14)
Separations     Open Access   (Followers: 6)
Silicon Chemistry     Hybrid Journal   (Followers: 2)
Smart Materials Research     Open Access   (Followers: 7)
Soft     Open Access  
Soft Nanoscience Letters     Open Access   (Followers: 2)

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Similar Journals
Journal Cover
Journal of the American Society for Mass Spectrometry
Journal Prestige (SJR): 1.058
Citation Impact (citeScore): 3
Number of Followers: 31  
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 1044-0305 - ISSN (Online) 1879-1123
Published by Springer-Verlag Homepage  [2351 journals]
  • Chemometric Strategies for Sensitive Annotation and Validation of
           Anatomical Regions of Interest in Complex Imaging Mass Spectrometry Data
    • Abstract: Abstract Imaging mass spectrometry (IMS) is a promising new chemical imaging modality that generates a large body of complex imaging data, which in turn can be approached using multivariate analysis approaches for image analysis and segmentation. Processing IMS raw data is critically important for proper data interpretation and has significant effects on the outcome of data analysis, in particular statistical modeling. Commonly, data processing methods are chosen based on rational motivations rather than comparative metrics, though no quantitative measures to assess and compare processing options have been suggested. We here present a data processing and analysis pipeline for IMS data interrogation, processing and ROI annotation, segmentation, and validation. This workflow includes (1) objective evaluation of processing methods for IMS datasets based on multivariate analysis using PCA. This was then followed by (2) ROI annotation and classification through region-based active contours (AC) segmentation based on the PCA component scores matrix. This provided class information for subsequent (3) OPLS-DA modeling to evaluate IMS data processing based on the quality metrics of their respective multivariate models and for robust quantification of ROI-specific signal localization. This workflow provides an unbiased strategy for sensitive annotation of anatomical regions of interest combined with quantitative comparison of processing procedures for multivariate analysis allowing robust ROI annotation and quantification of the associated molecular histology.
      PubDate: 2019-09-16
  • Preferential Ion Microsolvation in Mixed-Modifier Environments Observed
           Using Differential Mobility Spectrometry
    • Abstract: Abstract The preferential solvation behavior for eight different derivatives of protonated quinoline was measured in a tandem differential mobility spectrometer mass spectrometer (DMS-MS). Ion-solvent cluster formation was induced in the DMS by the addition of chemical modifiers (i.e., solvent vapors) to the N2 buffer gas. To determine the effect of more than one modifier in the DMS environment, we performed DMS experiments with varying mixtures of water, acetonitrile, and isopropyl alcohol solvent vapors. The results show that doping the buffer gas with a binary mixture of modifiers leads to the ions binding preferentially to one modifier over another. We used density functional theory to calculate the ion-solvent binding energies, and in all cases, calculations show that the quinolinium ions bind most strongly with acetonitrile, then isopropyl alcohol, and most weakly with water. Computational results support the hypothesis that the quinolinium ions bind exclusively to whichever solvent they have the strongest interaction with, regardless of the presence of other modifier gases.
      PubDate: 2019-09-16
  • Rapid and Definitive Analysis of In Vitro DNA Methylation by
           Nano-electrospray Ionization Mass Spectrometry
    • Abstract: Abstract CpG methylation of DNA is an epigenetic marker that is highly related to the regulation of transcription initiation. For analysis of CpG methylation in genomic DNA sequences, bisulfite-induced modification in combination with polymerase chain reaction (PCR) is usually utilized, but it cannot be straightforwardly applied to methylated short- and middle-sized DNAs, such as < 500 base pairs (bp), which are often utilized in structural biology studies. In the present study, we applied nano-electrospray ionization mass spectrometry (nano-ESI-MS) for the characterization of methylated DNA with < 400 bp prepared in vitro. First, double-stranded DNA oligomers were methylated with recombinant M.SssI DNA methylase, which has been reported to modify completely and exclusively CpG sites in the sequence. The fragments generated by the digestion with methylation-insensitive restriction nuclease were then analyzed to identify the methylation levels by nano-ESI-MS, without liquid chromatography (LC) separation. By methylation-insensitive nuclease digestion, we divided the DNA strands into several fragments, and nano-ESI-MS enabled the accurate analysis of methylation levels in the DNA fragments with a relatively small amount of DNA sample prepared under optimized conditions. Furthermore, it was revealed that M.SssI methylase hardly modifies the CpG sites closely positioned at the ends of linear DNA. The present method is similar to the strategy for post-translational modification analysis of proteins and is promising for the rapid and definitive characterization of methylated DNA that may be used in structural biology studies.
      PubDate: 2019-09-16
  • Separation and Identification of Glycan Anomers Using Ultrahigh-Resolution
           Ion-Mobility Spectrometry and Cryogenic Ion Spectroscopy
    • Abstract: Abstract The analysis of carbohydrates, or glycans, is challenging for established structure-sensitive gas-phase methods. The multitude of possible stereo-, regio-, and structural isomers makes them substantially more complex to analyze than DNA or proteins, and no one method is currently able to fully resolve them. While the combination of tandem mass spectrometry (MS) and ion-mobility spectrometry (IMS) have made important inroads in glycan analysis, in many cases, this approach is still not able to identify the precise isomeric form. To advance the techniques available for glycan analysis, we employ two important innovations. First, we perform ultrahigh-resolution mobility separation using structures for lossless ion manipulations (SLIM) for isomer separation and pre-selection. We then complement this IMS-MS stage with a cryogenic IR spectroscopic dimension since a glycan’s vibrational spectrum provides a fingerprint that is extremely sensitive to the precise isomeric form. Using this unique approach in conjunction with oxygen-18 isotopic labeling, we show on a range of disaccharides how the two α and β anomers that every reducing glycan adopts in solution can be readily separated by mobility and identified based on their IR spectra. In addition to highlighting the power of our technique to detect minute differences in the structure of isomeric carbohydrates, these results provide the means to determine if and when anomericity is retained during collision-induced dissociation (CID) of larger glycans.
      PubDate: 2019-09-13
  • A Mechanistic Study of Protonated Aniline to Protonated Phenol
           Substitution Considering Tautomerization by Ion Mobility Mass Spectrometry
           and Tandem Mass Spectrometry
    • Abstract: Abstract We report the use of ion mobility mass spectrometry (IMMS) and energy-resolved collisional activation to investigate gas-phase reactions of protonated aniline and protonated phenol. Protonated aniline prototropic tautomerization and nucleophilic substitution (SN1) to produce phenol with traces of water in the IMMS cell are reported. Tautomerization of protonated phenol and its ability to form protonated aniline in presence of ammonia in the gas phase are also observed. These results are supported by energy landscapes obtained from computational chemistry. These structure modifications in the IMMS cell affected the measured collision cross section (CCS). A thorough understanding of the gas-phase reactions occurring in IMMS appears mandatory before using the experimental CCS as a robust descriptor which is stated by the recent literature.
      PubDate: 2019-09-13
  • Quantitation of Single and Combinatorial Histone Modifications by
           Integrated Chromatography of Bottom-up Peptides and Middle-down
           Polypeptide Tails
    • Abstract: Abstract The analysis of histone post-translational modifications (PTMs) by mass spectrometry (MS) has been critical to the advancement of the field of epigenetics. The most sensitive and accurate workflow is similar to the canonical proteomics analysis workflow (bottom-up MS), where histones are digested into short peptides (4-20 aa) and quantitated in extracted ion chromatograms. However, this limits the ability to detect even very common co-occurrences of modifications on histone proteins, preventing biological interpretation of PTM crosstalk. By digesting with GluC rather than trypsin, it is possible to produce long polypeptides corresponding to intact histone N-terminal tails (50-60 aa), where most modifications reside. This middle-down MS approach is used to study distant PTM co-existence. However, the most sensitive middle-down workflow uses weak cation exchange-hydrophilic interaction chromatography (WCX-HILIC), which is less robust than conventional reversed-phase chromatography. Additionally, since the buffer systems for middle-down and bottom-up proteomics differ substantially, it is cumbersome to toggle back and forth between both experimental setups on the same LC system. Here, we present a new workflow using porous graphitic carbon (PGC) as a stationary phase for histone analysis where bottom-up and middle-down sized histone peptides can be analyzed simultaneously using the same reversed-phase buffer setup. By using this protocol for middle-down sized peptides, we identified 406 uniquely modified intact histone tails and achieved a correlation of 0.85 between PGC and WCX-HILIC LC methods. Together, our method facilitates the analysis of single and combinatorial histone PTMs with much simpler applicability for conventional proteomics labs than the state-of-the-art middle-down MS.
      PubDate: 2019-09-11
  • STORI Plots Enable Accurate Tracking of Individual Ion Signals
    • Abstract: Abstract Charge detection mass spectrometry (CDMS) of low-level signals is currently limited to the analysis of individual ions that generate a persistent signal during the entire observation period. Ions that disintegrate during the observation period produce reduced frequency domain signal amplitudes, which lead to an underestimation of the ion charge state, and thus the ion mass. The charge assignment can only be corrected through an accurate determination of the time of ion disintegration. The traditional mechanisms for temporal signal analysis have severe limitations for temporal resolution, spectral resolution, and signal-to-noise ratios. Selective Temporal Overview of Resonant Ions (STORI) plots provide a new framework to accurately analyze low-level time domain signals of individual ions. STORI plots allow for complete correction of intermittent signals, the differentiation of single and multiple ions at the same frequency, and the association of signals that spontaneously change frequency.
      PubDate: 2019-09-11
  • Design and Evaluation of a Gas Chromatograph-Atmospheric Pressure Chemical
           Ionization Interface for an Exactive Orbitrap Mass Spectrometer
    • Abstract: Abstract Various separation and mass spectrometric (MS) techniques have furthered our ability to study complex mixtures, and the desire to measure every analyte in a system is of continual interest. For many complex mixtures, such as the total molecular content of a cell, it is becoming apparent that no one single separation technique or analysis is likely to achieve this goal. Therefore, having a variety of tools to measure the complexity of these mixtures is prudent. Orbitrap MSs are broadly used in systems biology studies due to their unique performance characteristics. However, GC-Orbitraps have only recently become available, and instruments that can use gas chromatography (GC) cannot use liquid chromatography (LC) and vice versa. This limits small molecule analyses, such as those that would be employed for metabolomics, lipidomics, or toxicological studies. Thus, a simple, temporary interface was designed for a GC and Thermo Scientific™ Ion Max housing unit. This interface enables either GC or LC separation to be used on the same MS, an Exactive™ Plus Orbitrap, and utilizes an atmospheric pressure chemical ionization (APCI) source. The GC-APCI interface was tested against a commercially available atmospheric pressure photoionization (APPI) interface for three types of analytes that span the breadth of typical GC analyses: fatty acid methyl esters (FAMEs), polyaromatic hydrocarbons (PAHs), and saturated hydrocarbons. The GC-APCI-Orbitrap had similar or improved performance to the APPI and other reported methods in that it had a lower limit of quantitation, better signal to noise, and lower tendency to fragment analytes.
      PubDate: 2019-09-11
  • Electrospray Ionization–Based Synthesis and Validation of Amine-Sulfuric
           Acid Clusters of Relevance to Atmospheric New Particle Formation
    • Abstract: Abstract Atmospheric new particle formation (NPF) is the process by which atmospheric trace gases such as sulfuric acid, ammonia, and amines cluster and grow into climatically relevant particles. The mechanism by which these particles form and grow has remained unclear, in large part due to difficulties in obtaining molecular-level information about the clusters as they grow. Mass spectrometry–based methods using electrospray ionization (ESI) as a cluster source have shed light on this process, but the produced cluster distributions have not been rigorously validated against experiments performed in atmospheric conditions. Ionic clusters are produced by ESI of solutions containing the amine and bisulfate or by spraying a sulfuric acid solution and introducing trace amounts of amine gas into the ESI environment. The amine content of clusters can be altered by increasing the amount of amine introduced into the ESI environment, and certain cluster compositions can only be made by the vapor exchange method. Both approaches are found to yield clusters with the same structures. Aminium bisulfate cluster distributions produced in a controlled and isolated ESI environment can be optimized to closely resemble those observed by chemical ionization in the CLOUD chamber at CERN. These studies indicate that clusters generated by ESI are also observed in traditional atmospheric measurements, which puts ESI mass spectrometry–based studies on firmer footing and broadens the scope of traditional mass spectrometry experiments that may be applied to NPF.
      PubDate: 2019-09-10
  • Selective Reagent Ion Mass Spectrometric Investigations of the
    • Abstract: Abstract This paper presents an investigation of proton and charge transfer reactions to 2-, 3- and 4-nitroanilines (C6H6N2O2) involving the reagent ions H3O+·(H2O)n (n = 0, 1 and 2) and O2+, respectively, as a function of reduced electric field (60–240 Td), using Selective Reagent Ion–Time-of-Flight–Mass Spectrometry (SRI–ToF–MS). To aid in the interpretation of the H3O+·(H2O)n experimental data, the proton affinities and gas-phase basicities for the three nitroaniline isomers have been determined using density functional theory. These calculations show that proton transfer from both the H3O+ and H3O+·H2O reagent ions to the nitroanilines will be exoergic and hence efficient, with the reactions proceeding at the collisional rate. For proton transfer from H3O+ to the NO2 sites, the exoergicities are 171 kJ mol−1 (1.8 eV), 147 kJ mol−1 (1.5 eV) and 194 kJ mol−1 (2.0 eV) for 2-, 3- and 4-nitroanilines, respectively. Electron transfer from all three of the nitroanilines is also significantly exothermic by approximately 4 eV. Although a substantial transfer of energy occurs during the ion/molecule reactions, the processes are found to predominantly proceed via non-dissociative pathways over a large reduced electric field range. Only at relatively high reduced electric fields (> 180 Td) is dissociative proton and charge transfer observed. Differences in fragment product ions and their intensities provide a means to distinguish the isomers, with proton transfer distinguishing 2-nitroaniline (2–NA) from 3- and 4-NA, and charge transfer distinguishing 4-NA from 2- and 3-NA, thereby providing a means to enhance selectivity using SRI–ToF–MS.
      PubDate: 2019-09-09
  • Internal Energy Deposition in Infrared Matrix-Assisted Laser Desorption
           Electrospray Ionization With and Without the Use of Ice as a Matrix
    • Abstract: Abstract The internal energy deposited into analytes during the ionization process largely influences the extent of fragmentation, thus the appearance of the resulting mass spectrum. The internal energy distributions of a series of para-substituted benzyl pyridinium cations in liquid and solid-state generated by infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI) were measured using the survival yield method, of which results were subsequently compared with conventional electrospray ionization (ESI). The comparable mean internal energy values (e.g., 1.8–1.9 eV at a collision energy of 15 eV) and peak widths obtained with IR-MALDESI and ESI support that IR-MALDESI are essentially a soft ionization technique where analytes do not gain considerable internal energy during the laser-induced desorption process and/or lose energy during uptake into charged electrospray droplets. An unusual fragment ion, protonated pyridine, was only found for solid IR-MALDESI at relatively high collision energies, which is presumably resulted from direct ionization of the pre-charged analytes in form of salts. Analysis of tissue with an ice layer consistently yielded ion populations with higher internal energy than its counterpart without an ice layer, likely due to a substantially enhanced number of IR absorbers with ice. Further measurements with holo-myoglobin show that IR-MALDESI-MS retains the noncovalently bound heme-protein complexes under both native-like and denaturing conditions, while complete loss of the heme group occurred in denaturing ESI-MS, showing that the softness of IR-MALDESI is equivalent or superior to ESI for biomolecules.
      PubDate: 2019-09-09
  • Ligand Exchange/Scrambling Study of Gold(I)-Phosphine Complexes in the
           Solid Phase by DESI-MS Analysis
    • Abstract: Abstract Only a few analytical techniques are available for the characterization of mechanochemical synthetic reaction products. We demonstrate here that DESI-MS is a powerful technique for this purpose, combining the selectivity of MS-based assays with the simplicity and in situ analysis capability of ambient ionization methods. In this work, we report that auranofin, a gold-based drug, and its precursor triethylphosphine gold(I) chloride undergo a complex array of ligand exchange/scrambling reactions with thiol-containing amino acids in the solid state. The products were readily characterized by DESI-MS analysis from the solid-phase reaction, clearly exhibiting ligand exchange and scrambling, with independent confirmation by solid state 13C-NMR. The thioglucose and triethylphosphine moieties exchanged with cysteine and its derivatives, whereas the glutathione replaced 2,3,4,6-tetra-o-acetyl-β-1-d-glucopyranose only. It was concluded that ligand exchange and scrambling reactions can be carried out in the solid state, and some of the unique products reported in this study can be conveniently prepared through mechanochemical synthesis in good yields (> 98%), as demonstrated by synthesis of (l-cysteinato-S)-triethylphosphine gold(I) from triethylphosphine gold(I) chloride and l-cysteine.
      PubDate: 2019-09-09
  • Collision-Induced Unfolding Is Sensitiveto the Polarity of Proteins and
           Protein Complexes
    • Abstract: Abstract Collision-induced unfolding (CIU) uses ion mobility to probe the structures of ions of proteins and noncovalent complexes as a function of the extent of gas-phase activation prior to analysis. CIU can be sensitive to domain structures, isoform identities, and binding partners, which makes it appealing for many applications. Almost all previous applications of CIU have probed cations. Here, we evaluate the application of CIU to anions and compare the results for anions with those for cations. Towards that end, we developed a “similarity score” that we used to quantify the differences between the results of different CIU experiments and evaluate the significance of those differences relative to the variance of the underlying measurements. Many of the differences between anions and cations that were identified can be attributed to the lower absolute charge states of anions. For example, the extents of the increase in collision cross section over the full range of energies depended strongly on absolute charge state. However, over intermediate energies, there are significant difference between anions and cations with the same absolute charge state. Therefore, CIU is sensitive to the polarity of protein ions. Based on these results, we propose that the utility of CIU to differentiate similar proteins or noncovalent complexes may also depend on polarity. More generally, these results indicate that the relationship between the structures and dynamics of native-like cations and anions deserve further attention and that future studies may benefit from integrating results from ions of both polarities.
      PubDate: 2019-09-09
  • Rapid Differentiation of Asian and American Ginseng by Differential Ion
           Mobility Spectrometry-Tandem Mass Spectrometry Using Stepwise Modulation
           of Gas Modifier Concentration
    • Abstract: Abstract This study reports a rapid and robust method for the differentiation of Asian and American ginseng samples based on differential ion mobility spectrometry-tandem mass spectrometry (DMS-MS/MS). Groups of bioactive ginsenoside/pseudo-ginsenoside isomers, including Rf/Rg1/F11, Rb2/Rb3/Rc, and Rd/Re, in the ginseng extracts were sequentially separated using DMS with stepwise changes in the gas modifier concentration prior to MS analysis. The identities of the spatially separated ginsenoside/pseudo-ginsenoside isomers were confirmed by their characteristic compensation voltages at specific modifier loading and MS/MS product ions. As expected, Asian ginseng samples contained some Rf and an insignificant amount of F11, whereas American ginseng samples had a high level of F11 but no Rf. The origin of the whole and sliced ginseng could further be confirmed using the quantitative ratios of three sets of ginsenoside markers, namely, Rg1/Re, Rb1/Rg1, and Rb2/Rc. Based on our results, new benchmark ratios of Rg1/Re < 0.15, Rb1/Rg1 > 2.15, and Rb2/Rc < 0.26 were proposed for American ginseng (as opposed to Asian ginseng).
      PubDate: 2019-09-09
  • Modulation of Gas-Phase Lithium Cation Basicities by Microsolvation
    • Abstract: Abstract In contrast to the extensive knowledge of lithium cation affinities and basicities, the thermochemistry of microsolvated lithium cations is much less explored. Here, we determine the relative stabilities of Li(A,B)n+ complexes, n = 2 and 3, by monitoring their gas-phase reactions with A and B substrate molecules, A/B = Me2O, Et2O, tetrahydrofuran, and MeCN, in a three-dimensional quadrupole-ion trap mass spectrometer. Kinetic analysis of the observed ligand displacement reactions affords equilibrium constants, which are then converted into Gibbs reaction energies. In addition, we use high-level quantum chemical calculations to predict the structures and sequential ligand dissociation energies of the homoleptic Li(A)n+ complexes, n = 1–3. As expected, the ligands dissociate more easily from complexes in higher coordination states. However, the very nature of the ligand also matters. Ligands with different steric demands can, thus, invert their relative Li+ affinities depending on the coordination state of the metal center. This finding shows that microsolvation of Li+ can result in specific effects, which are not recognized if the analysis takes into account only simple lithium cation affinities and basicities.
      PubDate: 2019-09-09
  • Ion Mobility Spectrometry: Fundamental Concepts, Instrumentation,
           Applications, and the Road Ahead
    • Abstract: Abstract Ion mobility spectrometry (IMS) is a rapid separation technique that has experienced exponential growth as a field of study. Interfacing IMS with mass spectrometry (IMS-MS) provides additional analytical power as complementary separations from each technique enable multidimensional characterization of detected analytes. IMS separations occur on a millisecond timescale, and therefore can be readily nested into traditional GC and LC/MS workflows. However, the continual development of novel IMS methods has generated some level of confusion regarding the advantages and disadvantages of each. In this critical insight, we aim to clarify some common misconceptions for new users in the community pertaining to the fundamental concepts of the various IMS instrumental platforms (i.e., DTIMS, TWIMS, TIMS, FAIMS, and DMA), while addressing the strengths and shortcomings associated with each. Common IMS-MS applications are also discussed in this review, such as separating isomeric species, performing signal filtering for MS, and incorporating collision cross-section (CCS) values into both targeted and untargeted omics-based workflows as additional ion descriptors for chemical annotation. Although many challenges must be addressed by the IMS community before mobility information is collected in a routine fashion, the future is bright with possibilities.
      PubDate: 2019-09-06
  • Electrospray Photochemical Oxidation of Proteins
    • Abstract: Abstract Photooxidation of peptides and proteins by pulsed ultraviolet laser irradiation of an electrospray in the ion source of a mass spectrometer was demonstrated. A 193-nm excimer laser at 1.5-mJ pulse energy was focused with a cylindrical lens at the exit of a nanoelectrospray capillary and ions were sampled into a quadrupole time-of-flight mass spectrometer. A solution containing a peptide or protein and hydrogen peroxide was infused into the spray at a flow rate of 1 μL/min using a syringe pump. The laser creates OH radicals directly in the spray which modify biomolecules within the spray droplet. These results indicate that photochemical oxidation of proteins can be initiated directly within electrospray droplets and detected by mass spectrometry.
      PubDate: 2019-09-05
  • Validation Study of Selected Ion Flow Tube-Mass Spectrometry (SIFT-MS) in
           Heritage Science: Characterization of Natural and Synthetic Paint
           Varnishes by Portable Mass Spectrometry
    • Abstract: Abstract The identification at molecular level of organic materials in heritage objects as paintings requires in most cases the collection of micro-samples followed by micro-destructive analysis. In this study, we explore the possibility to characterize natural and synthetic resins used as paint varnishes by mean of non-invasive analysis of released volatile organic compounds (VOCs) through selected ion flow tube-mass spectrometry (SIFT-MS). SIFT-MS is a portable direct mass spectrometric technique that achieves the analysis of VOCs at trace levels in real time, by controlled ultra-soft chemical ionization using eight different chemical ionization agents. We tested the portable instrumentation on different reference resins used as paint varnishes, both natural (mastic, dammar, and colophony) and synthetic (Paraloid B67, MS2A, Regalrez 1094, and polyvinyl acetate), to evaluate the possibility to acquire qualitative data for the identification of these materials in heritage objects avoiding any sampling. This new analytical approach was validated by comparison with the traditional approach for VOCs analysis based on solid phase micro extraction-gas chromatography/mass spectrometry (SPME-GC/MS) analysis. The results demonstrate the use of SIFT-MS as an in situ non-invasive and non-destructive mass spectrometric technique to identify organic materials, such as paint varnishes.
      PubDate: 2019-09-05
  • The Solvation of Ca 2+ with Gas Phase Clusters of Alcohol Molecules
    • Abstract: A comprehensive examination of how the identity of an alcohol molecule can change the behavior of a solvated, alkaline earth dication has been undertaken. The metal dication of Ca2+ has been clustered with a range of different alcohols to form [Ca(ROH)n]2+ complexes, where n lies in the range 2–20. Following collisional activation via electron capture from nitrogen gas, complexes for n in the range 2–6 exhibit a switch in reaction product as a function of n. For low values, solvated CaOH+ is the dominant fragment, but as n increases beyond 4, this is displaced by the appearance of solvated CaOR+. A separate study of unimolecular metastable decay by [Ca(ROH)n]2+ complexes found evidence of charge separation to form CaOH+(ROH)n−1 + R+. For two isomers of butanol, the n = 3 complexes were found to follow parallel, but different metastable pathways: one leading to the appearance of CaOH+ and another that resulted in proton abstraction to form ROH2+. These differences have been attributed to the precursor complexes adopting geometries where one ROH molecule occupies a secondary solvation shell. Comparisons were made with a previous study of magnesium complexes; [Mg(ROH)n]2+ show that the difference in second ionization energy Mg+ (15.09 eV) as opposed to Ca+ (11.88 eV) influences behavior. A complex between Ca2+ and 1-chloroethanol is shown to favor the formation of CaCl+ as opposed to CaOH+ as a unimolecular charge separation product, which is attributed to differences in bond energy in the precursor molecule.
      PubDate: 2019-09-01
  • Investigating the Proteomic Profile of HT-29 Colon Cancer Cells After
           Lactobacillus kefiri SGL 13 Exposure Using the SWATH Method
    • Abstract: Abstract Despite some studies revealed that kefir acts on different cancers, such as colorectal cancer, the proteomic changes that occur in the colon cancer cells remain to be explored. In this study, the proteomic analysis was combined with determination of kefir characteristics (e.g., adhesion capacity, gastrointestinal and antibiotic resistances), in order to confirm its use as a probiotic. Therefore, a label-free strategy based on SWATH-MS was applied to investigate the proteomic profile of HT-29 cells after exposure for 24 h to a specific strain of Lactobacillus kefiri named SGL 13. We identified a total of 60 differentially expressed proteins in HT-29 cells, among which most are located into the extracellular exosome, playing important/crucial roles in translation and cell adhesion, as indicated by the enrichment analysis. The eIF2 and retinoid X receptor activation pathways appeared to be correlated with the anti-tumoral effect of SGL 13. Immunoblot analysis showed an increase in Bax and a decrease in caspase 3 and mutant p53, and ELISA assay revealed inhibition of IL-8 secretion from HT-29 cells stimulated with LPS upon SGL 13 treatment, suggesting pro-apoptotic and anti-inflammatory properties of kefir. In conclusion, the results of this study, the first of its kind using co-culture of kefir and colon cancer cells, demonstrate that L. kefiri SGL 13 possesses probiotic potency and contribute to elucidate the molecular mechanisms involved in the L. kefiri–colon cancer cell interactions.
      PubDate: 2019-09-01
School of Mathematical and Computer Sciences
Heriot-Watt University
Edinburgh, EH14 4AS, UK
Tel: +00 44 (0)131 4513762
Fax: +00 44 (0)131 4513327
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