Targeted and non-targeted forensic profiling of black powdersubstitutes and gunshot residue using gradient ion chromatography ehigh resolution mass spectrometry (IC-HRMS)

Matteo D. Gallidabino a, b, *, Rachel C. Irlam a, Michael C. Salt c, Michael O'Donnell c,Matthew S. Beardah c, Leon P. Barron a,

Analytica Chimica Acta Accepted April 2019.

^{*a King's Forensics, Department of Analytical, Environmental & Forensic Sciences, Faculty of Life Sciences & Medicine, King's College London, 150 StamfordStreet, SE1 9NH, London, United Kingdomb Centre for Forensic Science, Department of Applied Sciences, Faculty of Health and Life Sciences, Northumbria University Newcastle, Ellison Building, NE18ST, Newcastle Upon Tyne, United Kingdomc Forensic Explosives Laboratory, Defence Science and Technology Laboratory, Fort Halstead, TN14 7BP, United Kingdom}

Childhood trauma and being at-risk for psychosis are associated with higher peripheral endocannabinoids

APPIAH-KUSI, E.,¹ WILSON, R¹., COLIZZI, M^{1, 2} ., FOGLIA, E¹., KLAMERUS, E¹., CALDWELL, A.,³ BOSSONG, M.G.,^{1, 4} MCGUIRE, P.,¹ and BHATTACHARYYA, S.¹

In vivo modulation of cervicovaginal drug transporters and tissue distribution by film-released tenofovir and darunavir for topical prevention of HIV-1

Authors: Hijazi, Karolin; Iannelli, Francesco; Cuppone, Anna Maria; Desjardins, Delphine; Caldwell, Anna ; Dereuddre-Bosquet, Nathalie; Scala, Carlo; Smith, Kieron ; Mukhopadhya, Indrani; Frank, Bruce; Gwozdz, Garry; Santoro, Francesco; LeGrand, Roger; Pozzi, Gianni ; Kelly, Charles Manuscript Status: Submitted

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Oxygen gradients can determine epigenetic asymmetry and cellular differentiation via differential regulation of Tetactivity in embryonic stem cells.                                                                                              Simon Burr, Anna Caldwell, Mei Chong, Matteo Beretta, Stephen Metcalf, Matthew Hancock,Matthew Arno, Sucharitha Balu, Rajesh K. Mistry, Ajay M. Shah, Giovanni E. Mann, Alison C.Brewer                                                       Paper in press Nucleic Acids Research.

 Suspect screening of halogenated carboxylic acids in drinkingwater using ion exchange chromatography - high resolution (Orbitrap) massspectrometry (IC-HRMS)                                                             Matteo D Gallidabino, ; Laurence Hamdan, ;Bronagh Murphy, ; Leon P Barron                                                                                                    Talanta 178(2019)57-68

 Suspect screening and quantification of trace organic explosives in wastewater using solid phase extraction and liquid chromatography-high resolution accurate mass spectrometry:                                    Rapp-Wright H, McEneff G, Murphy B, Beardah M Barron L: Journal of Hazardous Materials 329,pp 11-21

Comparison of macrocyclic and acyclic chelators for gallium-68 radiolabelling

Ma, Michelle,  M Tsionou, Caroline Knapp, Foley Calum,  Munteanu Catherine; Cakebread, Andrew; Imberti, Cinzia; Eykyn, Thomas; Young, Jennifer  Brettp, Blower, Philip

Acceped for publication by RSC

Targeted metabolomics of Gammarus pulex following controlled exposures to selected pharmaceuticals in water: Gómez-Canela, C., Miller, T.H., Bury, N.R., Tauler, R., Barron. L.P. (2016) Science of the Total Environment, 562, pp. 777-788. 

Creation of libraries of recurring mass spectra: triple column workflow for improved characterisation and mapping of unknowns across multiple samples                                                                                   JOHN M. HALKET ; Anna Caldwell ; Gary Mallard ; Yuri Mirokhin ; Stephen Stein.                                                                                            64thConference American Society for Mass Spectrometry and Allied Topics, San Antonio, 2016

Pharmaceuticals in the freshwater invertebrate,  Gammarus pulex, determined using pulverised liquid extraction, solid phase extraction and liquid chromatography-tandem mass spectrometry                   Miller, T.H., McEneff, G.L., Brown, R.J., Owen, S.F., Bury, N.R., Barron. L.P. (2015)                                                                                            Science of the Total Environment, 511, pp. 153-160. 

Organic solvent and temperature-enhanced ion chromatography-high resolution mass spectrometry for the determination of low molecular weight organic and inorganic anions                                              Gilchrist, E.S., Nesterenko, P.N., Smith, N.W., Barron, L.P.                   (2015) Analytica Chimica Acta, 865 (1), pp. 83-91.

Artificial neural network modelling of pharmaceutical residue retention times in wastewater extracts using gradient liquid chromatography-high resolution mass spectrometry data                                           Munro, K., Miller, T.H., Martins, C.P.B., Edge, A.M., Cowan, D.A., Barron, L.P                                                                                                            (2015) Journal of Chromatography A, 1396, pp. 34-44.

NADPH oxidase 4 regulates homocysteine metabolism and protects against acetaminophen-induced liver damage in mice                  Thomas V.A, Murray A, Xuebin Dong , Greta J. Sawyer , Anna Caldwell , John Halket , Roy Sherwood , Alberto Quaglia , Tracy Dewc, Narayana Anilkumar , Simon Burr ,Rajesh K. Mistry , Daniel Martin , Katrin Schröder , Ralf P. Brandes , Robin D. Hughes ,Ajay M. Shah , Alison C. Brewer       Free Radical Biology and Medicine 89 (2015) 918–930.

Metabolic activation of 2-amino-1-methyl-6-phenylimidazo [4,5-b]pyridine and DNA adduct formation depends on p53: Studies in Trp53(+/+),Trp53(+/-) and Trp53(-/-) mice                                           Annette M. Krais, Ewoud N. Speksnijder, Joost P.M. Melis, Rajinder Singh, Anna Caldwell, Goncalo Gamboa da Costa, Mirjam Luijten, David H. Phillips and Volker M                                                                                                Int. J. Cancer: 00, 00–00 (2015)

Pharmaceuticals in the freshwater invertebrate, Gammarus pulex, determinedusingpulverisedliquidextraction,solidphaseextractionand liquid chromatography–tandem mass spectrometry            Thomas H. Miller, Gillian L. McEneff , Rebecca J. Brown b,1, Stewart F. Owen, Nicolas R. Bury                                                                           Science of the Total Environment 511 (2015) 153–160

P07-058 Toxicological validation during the development of new catalytic systems using air/liquid interface cell exposure system             Landkocz, M. Al Zallouha, J. Brunet, R. Cousin, J.M.Halket, E. Genty, D. Courcot, S. Siffert, P. Shirali, S. Billet                                               Toxicology Letters 238S (2015) S56–S383

Characteris ing metabolites and potential metabolic pathways for the novel psychoactive substance methoxetamine                              Menzies EL, Hudson SC, Dargan PI, Parkin MC, Wood DM, Kicman AT       Drug Testing and Analysis 2014;6:505‐515 

Signal enhancement of glucuronide conjugates in LC‐MS/MS by derivatization with the phosphonium propylamine cation tris(trimethoxyphenyl) phosphonium propylamine, for forensic purposes                                                                                                Turfus SC, Halket JM, Parkin MC, Cowan DA, Braithwaite RA, Kicman AT: Drug Testing and Analysis 2014;5:500-505

Characterising metabolites and potential metabolic pathways for the novel psychoactive substance methoxetamine                               Menzies EL, Hudson SC, Dargan PI, Parkin MC, Wood DM, Kicman AT: Drug  Testing and Analysis 2014;6:505‐515.

Creation of Libraries of Recurring Mass Spectra from Large Data Sets assisted by a Dual-Column Workflow                                                Mallard WG, Andriamaharavo N, Mirokhin Y, Halket JM, Stein S            Anal. Chem. 2014, Sep 18.

An AMDIS‐based GC/MS Procedure for the Rapid Characterization of Algal Liquefaction Products and Process Optimization                Caldwell A, Richard C, Halket JM                                                            Proc. International Mass Spectrometry Conference, Geneva August 2014.

Rapid screening of low molecular weight phenols from persimmon (Diospyros kaki) pulp using liquid chromatography‐UV/Vis‐electrospray mass spectrometry analysis                                 Sentandreu E, Cerdán‐Calero M, Halket JM, Navarro JL                       J Sci Food Agric. 2014 Aug 8 .

Evaluation of minimal processing of orange juice by automated data analysis of volatiles and nonvolatile polar compounds determined by gas  comatography coupled to mass spectrometry                  Sentandreu E, Cerdán Calero M, Izquierdo L, Halket JM                        Food Chem. January 2014 ; 62 (1) : 24‐27:

A GC/MS procedure for the rapid characterization of algal liquefaction products and process optimization                                                 Caldwell A, Richard C, Patel B, Halket JM                                             Proc. 62nd American Society for Mass Spectrometry Conference, Baltimore, June 2014:

The poppy seed defense: a novel solution                                          Chen P, Braithwaite RA, George C, Hylands PJ, Parkin MC, Smith NW, Kicman AT                                                                                                 Drug Testing and Analysis 2014;6:194‐201:

A Method for Creating Libraries of Recurring Unidentified Mass Spectra from Large Metabolic Data Sets                                                Gary Mallard ; Rabe N Andriamaharavo ; Yuri Mirokhin ; John M Halket ; Stephen Stein                                                                                           Proc. 62nd Conference American Society for Mass Spectrometry and Allied Topics, Baltimore, 2014

Detection of ketamine and its metabolites in human hair using an integrated nanoflow liquid chromatography column and electrospray emitter fritted with a single porous 10 mu m bead: Parkin MC, Longmoore AM, Turfus SC, Braithwaite RA, Cowan DA, Elliott S, Kicman AT: Journal of Chromatography A 2013;1277:1‐6.

Mitochondria-Targeted Iron Chelators for the monitoring and adjustment of cellular labile irons pools: Abbate V.; Hider, R.; Pourzand, C.; Reelfs, O: In Fifth Congress of the International Bio Iron Society (Bio Iron 2013) UCL (London, UK), 2013.

Material-oriented tandem MS libraries for metabolomics and other "-omics" technologies: Yamil Simón-Manso ; Kelly H Telu ; John M Halket ; Yuri Mirokhin ; Stephen Stein. Affiliations: NIST, Rockville, MD: Proc. 61st Conference American Society for Mass Spectrometry and Allied Topics, Baltimore, 2013

Conformational Flexibility Determines Selectivity and Antibacterial, Antiplasmodial, and Anticancer Potency of Cationic α-Helical Peptides Vermeer LS, Lan Y, Abbate V, Ruh E, Bui TT, Wilkinson LJ, Kanno T, Jumagulova E, Kozlowska J, Patel J, McIntyre CA, Yam WC,  Siu‖G, Atkinson RA, Lam JKW, Bansal SS, Drake AF, Mitchell GH                       The Journal of Biological Chemistry, October 5, 2012,287, 34120-34133

A simple GC/MS procedure for vitamin D metabolite analysis: Przyborowska AM, Carter GD, Jones JC, Halket JM                Proc. American Society for Mass Spectrometry Conference, Philadelphia, June 2012

Using Occurrence Correlations to Identify Unidentified Recurring Spectra in Large GC/MS Data Sets                                                    Mallard WG, Halket JM, Mirokhin Y, Stein                                  Proc. American Society for Mass Spectrometry Conference, Philadelphia, June 2012

Proteome changes in tomato lines transformed with phytoene synthase‐1 in the sense and antisense orientations                    Robertson FP, Koistinen PK, Gerrish C, Halket JM, Patel RK, Fraser PD, Bramley PM                                                                                                     J Exp Bot. 2012 Oct;63(16):6035‐43.

Characterisation of gunshot residue from three ammunition types using suppressed anion exchange chromatography: Gilchrist,E.,Jongekrijg,F.,Harvey,L.,Smith,N.Barron,L                             (2012) Forensic Science International, 221 (1-3), pp. 50-56

Probing gunshot residue, sweat and latent human fingerprints with capillary-scale ion chromatography and suppressed conductivity detection                                                                                            Elizabeth Gilchrist, Norman Smith and Leon Barron*                          Analyst, 2012, 137, 1576–1583

Exploring the `Dark Matter' of Metabolic Profiles                             Halket, J.M., Mallard, W.G., Mirokhin, Y., Stein S.                                  2011, Proc. 59th ASMS Conference on Mass Spectrometry and Allied Topics, Poster WP16‐289.

Luminescent quantum‐dot‐sized conjugated polymer nanoparticles—nanoparticle formation in a miniemulsion system                              Zeina Hashim, Philip Howes and Mark Green                                               J. Mater: Chem., 2011, Advance Article

Rapid Detection and Quantitation of Chloramphenicol in Honey Samples by Liquid Chromatography‐Selected Reaction Monitoring 2011                                                                                                          Anna M. Przyborowska ; Roger Tye; John M. Halket                              Proc. 59th ASMS Conference on Mass Spectrometry and Allied Topics, Denver, CO, USA, TP16‐364. 

Tet proteins can convert 5-methylcytosine to 5-formylcytosine and 5-carboxylcytosine                                                                                         Ito S, Shen L, Dai Q, Wu SC, Collins LB, Swenberg JA, He C, Zang Y   Science 2011,2,333(6047)

A sensitive mass spectrometry method for simultaneous quantification of DNA methylation and hydroxymethylation levels in biological samples                                                                                                        Le T, Kim KP, Faull KF                                                                               Anal Biochem 2011 May 15;412(2)

A Proteomic‐Based Approach for Detection of Chicken in Meat Mixes Sentandreu                                                                                     MA, Fraser, PD, Halket, J, Patel, R, Bramley, PM                                         J  Proteome Research (2010) 9 (7) 3374‐3383

Anna M. Przyborowska; Andre Boegeholz; Raj K.P. Patel; John M. Halket Proc                                                                                                 56th ASMS Conference on Mass Spectrometry and Allied Topics, 2008, Denver, CO, USA, 2008 Forensics‐214

Iron binding dendrimers: A novel approach for the treatment of haemochromatosis                                                                                Zhou, T., Neubert, H., Liu, D.Y., Liu, Z.D., Ma, Y.M., Kong, X.L., Luo, W., Mark, S., Hider, R.C                                                                                (2006) Journal of Medicinal Chemistry, 49 (14), pp. 4171‐4182. 

Structural characterization of chelator‐terminated dendrimers and their synthetic intermediates by mass spectrometry                               Berndt, U.E.Ch., Zhou, T., Hider, R.C., Liu, Z.D., Neubert, H               (2005) Journal of Mass Spectrometry, 40 (9), pp. 1203‐1214. 

MALDI TOF post‐source decay investigation of alkali metal adducts of apolar polypentylresorcinol dendrimer                                           Neubert, H., Knights, K.A., De Miguel, Y.R., Cowan, D.A                     (2003) Macromolecules, 36 (22), pp. 8297‐8303. 

Binding and movement of silver in the intestinal epithelium of amarineteleost fish, the European Founder (Platichthysflesus) : C.Hogstrand*,C.M.Wood,N.R.Bury,R.W. Wilson,J.C.Rankin,M.Grose:

 ll Comparative Biochemistry and Physiology Part C133(2002)125–135