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Automated fragment identification for electron ionisation mass spectrometry: application to atmospheric measurements of halocarbons [article]

Myriam Guillevic
2021 arXiv   pre-print
In this work, we present data analysis tools to enable automated identification of unknown compounds measured by GC-EI-HRMS.  ...  For >90 more than 90 identification can be attributed to the scarcity of detected fragments per compound (less than six measured mass/charge) or the lack of isotopic constrain (no rare isotopocule detected  ...  of the method for automated identification of fragment formulae.  ... 
arXiv:2103.13807v1 fatcat:issqxu3yojfw7po5bhtps2nshe

Automated fragment formula annotation for electron ionisation, high resolution mass spectrometry: application to atmospheric measurements of halocarbons

Myriam Guillevic, Aurore Guillevic, Martin K. Vollmer, Paul Schlauri, Matthias Hill, Lukas Emmenegger, Stefan Reimann
2021 Journal of Cheminformatics  
In this work, we present data analysis tools to enable automated fragment formula annotation for unknown compounds measured by GC-EI-HRMS.  ...  For a systematic detection of emerging trace gases in the atmosphere, a new and powerful analytical method is gas chromatography (GC) of preconcentrated samples, followed by electron ionisation, high resolution  ...  We thank Georgios Papadopoulos, Mike Cubison (Tofwerk AG) and Harald Stark (Aerodyne Research Inc.) for their support related to the TOF instrument; Titian Steiger for improving efficiency of Python data  ... 
doi:10.1186/s13321-021-00544-w pmid:34607604 pmcid:PMC8491408 fatcat:mwxvpohj5ffwzlvtn6gwe7np7u

Current Awareness

2000 Journal of Mass Spectrometry  
Spectrom 2000 35 (5) 618 Application of spectral libraries for high-performance liquid chromatography- atmospheric pressure ionisation mass spectrometry to the analysis of pesticide and explosive residues  ...  , 1-1-1 Wakayama Dai Osaka 618, Japan J Toxicol 2000 19 (1) 23 An algorithm for automated bacterial identification using matrix-assisted laser desorption/ionization mass spectrometry Jarman KH, Cebula  ... 
doi:10.1002/1096-9888(200007)35:7<926::aid-jms980>3.0.co;2-a fatcat:cz33ktbuozffba6qaovorw2k2e

44th ASMS conference on mass spectrometry and allied topics May 12–16, 1996, Portland Convention Center, Portland, Oregon preliminary program

1996 Journal of the American Society for Mass Spectrometry  
A Prather, Kimberly A.; University of California, Riverside TPD Ultra Trace Analysis of Atmospheric Halocarbons using High Resolution Mass Spectrometry; *Engen, M.A.; Grimsrud, E.P.; Montana State University  ...  Nashville, TN MPH Applications of Automated Capillary-HPLC/Electrospray Mass Spectrometry; ·Morris, Frank X.; Spreen, Russell C.; Zeneca Pharmaceuticals, Lead Discovery Dept., Wilmington, DE MPH  ... 
doi:10.1016/s1044-0305(96)80141-3 fatcat:ubv4a7eqqjanrnoxxubk5ctoru

Current Awareness

2000 Journal of Mass Spectrometry  
45 Application of an ion-exchange separation technique and thermal ionization mass spectrometry to ~“°Ra determination in otoliths for radiometric age deter mination of long-lived fishes Andrews AH, Coale  ...  spectrometry for determination of monoaromatic hydrocarbons in blood and urine: Application to people exposed to air pollutants Andreoli R, Manini P*, Bergamaschi E, Brustolin A, Mutti A// *Univ Parma  ... 
doi:10.1002/(sici)1096-9888(200001)35:1<99::aid-jms974>3.0.co;2-d fatcat:34wecbv2t5c5veqdzyiryeoyqu

Current Awareness

2000 Journal of Mass Spectrometry  
gas chromatography-pulsed flame photometric detection-mass spectrometry, automated mass spectral deconvolution and identification system and gas chromatography-tandem mass spectrometry as tools for trace  ...  spectrometry (HPLC-ICP-MS) for the analysis of xenobiotic metabolites in rat urine: Application to the metabolites of 4-bromoaniline Nicholson JK, Lindon JC, Scarfe G, Wilson ID*, Abou Shakra F, Castro  ... 
doi:10.1002/1096-9888(200006)35:6<750::aid-jms979>3.0.co;2-9 pmid:10862128 fatcat:jnidqkhybrc7tmkqgne5wfl4fu

Using Comprehensive Two-Dimensional Gas Chromatography to Study the Atmosphere

J. F. Hamilton
2010 Journal of Chromatographic Science  
This paper reviews the use of GC×GC to study organic compounds found in the atmosphere.  ...  There are a huge variety of emission sources of chemical compounds, both natural and man-made, which have a broad range of reactivities and can be oxidized in the atmosphere to form an even more complicated  ...  The combination of GC×GC with other techniques, such as liquid chromatography-mass spectrometry (LC-MS) and online measurements (i.e., aerosol mass spectrometer, AMS) will be vital to understanding the  ... 
doi:10.1093/chromsci/48.4.274 pmid:20412649 fatcat:bu4nyszwkzaavlwczp57hyp2vi

The metabolism and disposition of hexachloro-1:3-butadiene in the rat and its relevance to nephrotoxicity

John A. Nash, Laurence J. King, Edward A. Lock, Trevor Green
1984 Toxicology and Applied Pharmacology  
Rhodes for his help with the biliary toxicity experiment, Dr. M. D. Stonard and Mr. C. W. Gore for the biochemical assays, Mr. W. Laird for his assistance with the mass spectrometry, and Dr. J.  ...  Catlow of Imperial Chemical Industries PLC, Pharmaceuticals Division, kindly provided the field desorption mass spectrum of the glutathione con jugate.  ...  Figure 3 . 3 14 Electron impact and Chemical ionisation mass spectra o f authentic tetrachlorothiophene showing a typical four chlorine pattern and the major fragment ions. 1974).  ... 
doi:10.1016/0041-008x(84)90061-9 pmid:6710510 fatcat:dlernrv6zrgu3pz3msezilrtbm

Selected reactions of ions and molecules in a flowing afterglow-selected ion flow/drift tube (FA-SIFDT) [article]

Daniel Bennett Milligan, University Of Canterbury
2011
Next a new application of the SIFT, namely its use in the real time detection, identification and quantification of trace components in gas samples, is presented.  ...  to be at low energy.  ...  atmospheric ions in situ using mass spectrometry 8.  ... 
doi:10.26021/6855 fatcat:yuwtq23rvfhlvdxh7a6jagbijq

Exploring brown carbon analysis: rigorous characterization and source apportionment

Robert Anthony Di Lorenzo
2017
Atmospheric particulate matter (PM) represents the greatest factor underlying the total uncertainty of anthropogenically derived radiative forcing.  ...  liquid chromatography, ion chromatography, molecular absorption spectroscopy, and multiple combinations of mass spectrometric ionization and detection techniques.  ...  Mass spectrometry of atmospheric aerosols--recent amount of manual labour or creativity for automation and should be the focus of further 2008, 8 (3), 10913-10954. developments and applications.  ... 
doi:10.48336/ecka-gs89 fatcat:osofesgv5fgufk3kpd5mhgeg6u

Trace analysis by capillary gas chromatography : theory and methods [article]

THM Theo Noij, CAMG Carel Cramers, UAT Udo Brinkman, JA Jacques Rijks
1988
Besides electron impact, chemical looization techniques have become widely adopted in mass spectrometry.  ...  Halocarbons as atmospheric tracers Tracer experiments provide useful information about the transport of air masses in the atmosphere and analysis techniques similar to the method described in this chapter  ...  Cramers, "Problems Caused by the Activity of Al203 PLOT Columns", to be pub li shed. -194 -  ... 
doi:10.6100/ir276765 fatcat:lrgobxu4avhx7mmxxnctirb25u

Radical fluorination methods for the synthesis of aryl mono-, di-, and tri- fluoromethyl ethers

Joe Cho Tak Leung
2013
New reagents for selective radical fluorine transfer have been identified and utilized to develop two novel photochemical reactions to access fluorinated methoxy arenes.  ...  -aryloxyacetic acids) for the synthesis of aryl fluoromethyl, difluoromethyl, and trifluoromethyl ethers.  ...  He has given me resources and freedom to explore many of my own ideas, and I am forever grateful for this trust. I also thank Prof. Pierre Kennepohl for teaching me how to perform DFT calculations.  ... 
doi:10.14288/1.0072144 fatcat:qtzezi7jgnhljnsoau44ox6tba

The C. elegans RAS/MAPK and WNT signalling pathways are modified by polymorphic genes and molecular oxygen

Sabrina Maxeiner
2018
The model organism C. elegans Introduction The model organism C. elegans Introduction Acknowledgments We wish to thank the members of the Hajnal laboratory, Jan Kammenga, Beatrice Beck-Schimmer and  ...  Konrad Basler for critical discussion and comments on the manuscript, and R.  ...  hypoxia and to verify their prolyl hydroxylation within the LXXLAP motif (via e.g. drug treatment (DIP, CoCl 2 ), mass spectrometry, Co-IPs or in vitro hydroxylation assays).  ... 
doi:10.5167/uzh-152759 fatcat:zxet2hnlxnarzaqt35nmwis3tm