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Comparative Metabolomics and Molecular Phylogenetics of Melon (Cucumis melo, Cucurbitaceae) Biodiversity.

Moing A, Allwood JW, Aharoni A, Baker J, Beale MH, Ben-Dor S, Biais B, Brigante F, Burger Y, Deborde C, Erban A, Faigenboim A, Gur A, Goodacre R, Hansen TH, Jacob D, Katzir N, Kopka J, Lewinsohn E, Maucourt M, Meir S, Miller S, Mumm R, Oren E, Paris HS, Rogachev I, Rolin D, Saar U, Schjoerring JK, Tadmor Y, Tzuri G, de Vos RCH, Ward JL, Yeselson E, Hall RD, Schaffer AA.

Metabolites. 2020 Mar 24;10(3). pii: E121. doi: 10.3390/metabo10030121.


Effects of high relative humidity and dry purging on VOCs obtained during breath sampling on common sorbent tubes.

Wilkinson M, White IR, Goodacre R, Nijsen TME, Fowler SJ.

J Breath Res. 2020 Mar 9. doi: 10.1088/1752-7163/ab7e17. [Epub ahead of print]


A microbiome and metabolomic signature of phases of cutaneous healing identified by profiling sequential acute wounds of human skin: An exploratory study.

Ashrafi M, Xu Y, Muhamadali H, White I, Wilkinson M, Hollywood K, Baguneid M, Goodacre R, Bayat A.

PLoS One. 2020 Feb 27;15(2):e0229545. doi: 10.1371/journal.pone.0229545. eCollection 2020.


Surface Enhanced Raman Spectroscopy for Quantitative Analysis: Results of a Large-Scale European Multi-Instrument Interlaboratory Study.

Fornasaro S, Alsamad F, Baia M, Batista de Carvalho LAE, Beleites C, Byrne HJ, Chiadò A, Chis M, Chisanga M, Daniel A, Dybas J, Eppe G, Falgayrac G, Faulds K, Gebavi H, Giorgis F, Goodacre R, Graham D, La Manna P, Laing S, Litti L, Lyng FM, Malek K, Malherbe C, Marques MPM, Meneghetti M, Mitri E, Mohaček-Grošev V, Morasso C, Muhamadali H, Musto P, Novara C, Pannico M, Penel G, Piot O, Rindzevicius T, Rusu EA, Schmidt MS, Sergo V, Sockalingum GD, Untereiner V, Vanna R, Wiercigroch E, Bonifacio A.

Anal Chem. 2020 Mar 3;92(5):4053-4064. doi: 10.1021/acs.analchem.9b05658. Epub 2020 Feb 21.


Optimization of XCMS parameters for LC-MS metabolomics: an assessment of automated versus manual tuning and its effect on the final results.

Albóniga OE, González O, Alonso RM, Xu Y, Goodacre R.

Metabolomics. 2020 Jan 10;16(1):14. doi: 10.1007/s11306-020-1636-9.


Rapid differentiation of Campylobacter jejuni cell wall mutants using Raman spectroscopy, SERS and mass spectrometry combined with chemometrics.

Chisanga M, Linton D, Muhamadali H, Ellis DI, Kimber RL, Mironov A, Goodacre R.

Analyst. 2020 Feb 17;145(4):1236-1249. doi: 10.1039/c9an02026h.


Global metabolite profiles of rice brown planthopper-resistant traits reveal potential secondary metabolites for both constitutive and inducible defenses.

Uawisetwathana U, Chevallier OP, Xu Y, Kamolsukyeunyong W, Nookaew I, Somboon T, Toojinda T, Vanavichit A, Goodacre R, Elliott CT, Karoonuthaisiri N.

Metabolomics. 2019 Nov 19;15(12):151. doi: 10.1007/s11306-019-1616-0.


Metabolic dysregulation in vitamin E and carnitine shuttle energy mechanisms associate with human frailty.

Rattray NJW, Trivedi DK, Xu Y, Chandola T, Johnson CH, Marshall AD, Mekli K, Rattray Z, Tampubolon G, Vanhoutte B, White IR, Wu FCW, Pendleton N, Nazroo J, Goodacre R.

Nat Commun. 2019 Nov 5;10(1):5027. doi: 10.1038/s41467-019-12716-2.


Present and Future of Surface-Enhanced Raman Scattering.

Langer J, Jimenez de Aberasturi D, Aizpurua J, Alvarez-Puebla RA, Auguié B, Baumberg JJ, Bazan GC, Bell SEJ, Boisen A, Brolo AG, Choo J, Cialla-May D, Deckert V, Fabris L, Faulds K, García de Abajo FJ, Goodacre R, Graham D, Haes AJ, Haynes CL, Huck C, Itoh T, Käll M, Kneipp J, Kotov NA, Kuang H, Le Ru EC, Lee HK, Li JF, Ling XY, Maier SA, Mayerhöfer T, Moskovits M, Murakoshi K, Nam JM, Nie S, Ozaki Y, Pastoriza-Santos I, Perez-Juste J, Popp J, Pucci A, Reich S, Ren B, Schatz GC, Shegai T, Schlücker S, Tay LL, Thomas KG, Tian ZQ, Van Duyne RP, Vo-Dinh T, Wang Y, Willets KA, Xu C, Xu H, Xu Y, Yamamoto YS, Zhao B, Liz-Marzán LM.

ACS Nano. 2020 Jan 28;14(1):28-117. doi: 10.1021/acsnano.9b04224. Epub 2019 Oct 8.


Dealing with complexity: general discussion.

Afonso C, Barrow MP, Bell NGA, Davies AN, Duca D, Focsa C, Gauchotte-Lindsay C, Giusti P, Godfrey R, Goodacre R, Hawkes JA, Hertkorn N, Jansen JJ, Jones D, Kew W, Le Guennec A, Lubben A, Paša-Tolić L, Rodgers RP, Rüger CP, Schmitt-Kopplin P, Schoenmakers PJ, Sciarrone D, Summerfield S, Uhrín D, van Zelst FHM.

Faraday Discuss. 2019 Aug 15;218(0):138-156. doi: 10.1039/C9FD90055A. No abstract available.


Future challenges and new approaches: general discussion.

Afonso C, Chaux C, Davies AN, Delsuc MA, Fernandez Lima F, Gauchotte-Lindsay C, Giusti P, Goodacre R, Hawkes JA, Hertkorn N, Jansen JJ, Kew W, Kuhn S, Lubben A, McGill D, Nilsson M, Parkinson J, Rodgers RP, Rogers S, Schmitt-Kopplin P, Schoenmakers PJ, Shintu L, Soong R, Summerfield S, Surman A, Uhrín D, van der Hooft JJJ.

Faraday Discuss. 2019 Aug 15;218(0):505-523. doi: 10.1039/c9fd90046b. No abstract available.


Data mining and visualisation: general discussion.

Afonso C, Barrow MP, Davies AN, Delsuc MA, Ebbels T, Fernandez-Lima F, Gauchotte-Lindsay C, Giusti P, Goodacre R, Hertkorn N, Jansen JJ, Jones D, Kew W, Kuhn S, Le Guennec A, Lubben A, Parkinson J, Paša-Tolić L, Rogers S, Rudd TR, Schoenmakers PJ, Sidebottom P, Summerfield S, Tinnevelt GH, Trifirò G, Trygg J, van der Hooft JJJ.

Faraday Discuss. 2019 Aug 15;218(0):354-371. doi: 10.1039/C9FD90044F. No abstract available.


High resolution techniques: general discussion.

Adair E, Afonso C, Bell NGA, Davies AN, Delsuc MA, Godfrey R, Goodacre R, Hawkes JA, Hertkorn N, Jones D, Lameiras P, Le Guennec A, Lubben A, Nilsson M, Paša-Tolić L, Richards J, Rodgers RP, Rüger CP, Schmitt-Kopplin P, Schoenmakers PJ, Sidebottom P, Staerk D, Summerfield S, Uhrín D, van Delft P, van der Hooft JJJ, van Zelst FHM, Zherebker A.

Faraday Discuss. 2019 Aug 15;218(0):247-267. doi: 10.1039/c9fd90045d. No abstract available.


The blind men and the elephant: challenges in the analysis of complex natural mixtures.

Goodacre R.

Faraday Discuss. 2019 Aug 15;218(0):524-539. doi: 10.1039/c9fd00074g.


Rapid Detection and Quantification of Novel Psychoactive Substances (NPS) Using Raman Spectroscopy and Surface-Enhanced Raman Scattering.

Muhamadali H, Watt A, Xu Y, Chisanga M, Subaihi A, Jones C, Ellis DI, Sutcliffe OB, Goodacre R.

Front Chem. 2019 Jun 19;7:412. doi: 10.3389/fchem.2019.00412. eCollection 2019.


Circadian rhythm of exhaled biomarkers in health and asthma.

Wilkinson M, Maidstone R, Loudon A, Blaikley J, White IR, Singh D, Ray DW, Goodacre R, Fowler SJ, Durrington HJ.

Eur Respir J. 2019 Oct 17;54(4). pii: 1901068. doi: 10.1183/13993003.01068-2019. Print 2019 Oct. No abstract available.


Central Metabolism Is Tuned to the Availability of Oxygen in Developing Melon Fruit.

Mori K, Beauvoit BP, Biais B, Chabane M, Allwood JW, Deborde C, Maucourt M, Goodacre R, Cabasson C, Moing A, Rolin D, Gibon Y.

Front Plant Sci. 2019 May 15;10:594. doi: 10.3389/fpls.2019.00594. eCollection 2019.


Facing exclusion and smiling through the pain: positive emotion expression during interpersonal ostracism.

Svetieva E, Zadro L, Kim D, Hurley CM, Goodacre R.

Psychol Res Behav Manag. 2019 Apr 5;12:229-239. doi: 10.2147/PRBM.S195752. eCollection 2019.


Discovery of Volatile Biomarkers of Parkinson's Disease from Sebum.

Trivedi DK, Sinclair E, Xu Y, Sarkar D, Walton-Doyle C, Liscio C, Banks P, Milne J, Silverdale M, Kunath T, Goodacre R, Barran P.

ACS Cent Sci. 2019 Apr 24;5(4):599-606. doi: 10.1021/acscentsci.8b00879. Epub 2019 Mar 20.


NEWS: the 2019 Metabolomics publication awards.

Goodacre R.

Metabolomics. 2019 Apr 22;15(5):66. doi: 10.1007/s11306-019-1528-z. No abstract available.


Polymer Pen Lithography-Fabricated DNA Arrays for Highly Sensitive and Selective Detection of Unamplified Ganoderma Boninense DNA.

Rani E, Mohshim SA, Ahmad MZ, Goodacre R, Alang Ahmad SA, Wong LS.

Polymers (Basel). 2019 Mar 25;11(3). pii: E561. doi: 10.3390/polym11030561.


Rapid UHPLC-MS metabolite profiling and phenotypic assays reveal genotypic impacts of nitrogen supplementation in oats.

Allwood JW, Xu Y, Martinez-Martin P, Palau R, Cowan A, Goodacre R, Marshall A, Stewart D, Howarth C.

Metabolomics. 2019 Mar 12;15(3):42. doi: 10.1007/s11306-019-1501-x.


Metabolomics would like to thank all our referees for their support in 2018.

Goodacre R.

Metabolomics. 2018 Dec 4;14(12):157. doi: 10.1007/s11306-018-1455-4. No abstract available.


Application of HPLC-PDA-MS metabolite profiling to investigate the effect of growth temperature and day length on blackcurrant fruit.

Allwood JW, Woznicki TL, Xu Y, Foito A, Aaby K, Sungurtas J, Freitag S, Goodacre R, Stewart D, Remberg SF, Heide OM, Sønsteby A.

Metabolomics. 2019 Jan 8;15(1):12. doi: 10.1007/s11306-018-1462-5.


Mitochondrial aconitase is a key regulator of energy production for growth and protein expression in Chinese hamster ovary cells.

Dhami N, Trivedi DK, Goodacre R, Mainwaring D, Humphreys DP.

Metabolomics. 2018 Oct 1;14(10):136. doi: 10.1007/s11306-018-1430-0.


NEWS: the 2018 Metabolomics publication awards.

Goodacre R.

Metabolomics. 2018 Mar 31;14(5):58. doi: 10.1007/s11306-018-1353-9. No abstract available.


Exhaled breath metabolomics reveals a pathogen-specific response in a rat pneumonia model for two human pathogenic bacteria: a proof-of-concept study.

van Oort PM, Brinkman P, Slingers G, Koppen G, Maas A, Roelofs JJ, Schnabel R, Bergmans DC, Raes M, Goodacre R, Fowler SJ, Schultz MJ, Bos LD.

Am J Physiol Lung Cell Mol Physiol. 2019 May 1;316(5):L751-L756. doi: 10.1152/ajplung.00449.2018. Epub 2019 Feb 13.


Ultrasensitive Colorimetric Detection of Murine Norovirus Using NanoZyme Aptasensor.

Weerathunge P, Ramanathan R, Torok VA, Hodgson K, Xu Y, Goodacre R, Behera BK, Bansal V.

Anal Chem. 2019 Mar 5;91(5):3270-3276. doi: 10.1021/acs.analchem.8b03300. Epub 2019 Feb 20.


Detection of the adulteration of fresh coconut water via NMR spectroscopy and chemometrics.

Richardson PIC, Muhamadali H, Lei Y, Golovanov AP, Ellis DI, Goodacre R.

Analyst. 2019 Feb 11;144(4):1401-1408. doi: 10.1039/c8an01964a.


Rapid through-container detection of fake spirits and methanol quantification with handheld Raman spectroscopy.

Ellis DI, Muhamadali H, Xu Y, Eccles R, Goodall I, Goodacre R.

Analyst. 2018 Dec 17;144(1):324-330. doi: 10.1039/c8an01702f.


Rapid quantification of the adulteration of fresh coconut water by dilution and sugars using Raman spectroscopy and chemometrics.

Richardson PIC, Muhamadali H, Ellis DI, Goodacre R.

Food Chem. 2019 Jan 30;272:157-164. doi: 10.1016/j.foodchem.2018.08.038. Epub 2018 Aug 9.


Methodological considerations for large-scale breath analysis studies: lessons from the U-BIOPRED severe asthma project.

Ahmed WM, Brinkman P, Weda H, Knobel HH, Xu Y, Nijsen TM, Goodacre R, Rattray N, Vink TJ, Santonico M, Pennazza G, Montuschi P, Sterk PJ, Fowler SJ.

J Breath Res. 2018 Oct 30;13(1):016001. doi: 10.1088/1752-7163/aae557.


An automated Design-Build-Test-Learn pipeline for enhanced microbial production of fine chemicals.

Carbonell P, Jervis AJ, Robinson CJ, Yan C, Dunstan M, Swainston N, Vinaixa M, Hollywood KA, Currin A, Rattray NJW, Taylor S, Spiess R, Sung R, Williams AR, Fellows D, Stanford NJ, Mulherin P, Le Feuvre R, Barran P, Goodacre R, Turner NJ, Goble C, Chen GG, Kell DB, Micklefield J, Breitling R, Takano E, Faulon JL, Scrutton NS.

Commun Biol. 2018 Jun 8;1:66. doi: 10.1038/s42003-018-0076-9. eCollection 2018.


Development of an adaptable headspace sampling method for metabolic profiling of the fungal volatome.

Ahmed WM, Geranios P, White IR, Lawal O, Nijsen TM, Bromley MJ, Goodacre R, Read ND, Fowler SJ.

Analyst. 2018 Aug 20;143(17):4155-4162. doi: 10.1039/c8an00841h.


pH plays a role in the mode of action of trimethoprim on Escherichia coli.

AlRabiah H, Allwood JW, Correa E, Xu Y, Goodacre R.

PLoS One. 2018 Jul 13;13(7):e0200272. doi: 10.1371/journal.pone.0200272. eCollection 2018.


A Novel Adaptation Mechanism Underpinning Algal Colonization of a Nuclear Fuel Storage Pond.

MeGraw VE, Brown AR, Boothman C, Goodacre R, Morris K, Sigee D, Anderson L, Lloyd JR.

mBio. 2018 Jun 26;9(3). pii: e02395-17. doi: 10.1128/mBio.02395-17.


Volatile organic compound signature from co-culture of lung epithelial cell line with Pseudomonas aeruginosa.

Lawal O, Knobel H, Weda H, Bos LD, Nijsen TME, Goodacre R, Fowler SJ.

Analyst. 2018 Jul 7;143(13):3148-3155. doi: 10.1039/c8an00759d. Epub 2018 Jun 7.


Guidelines and considerations for the use of system suitability and quality control samples in mass spectrometry assays applied in untargeted clinical metabolomic studies.

Broadhurst D, Goodacre R, Reinke SN, Kuligowski J, Wilson ID, Lewis MR, Dunn WB.

Metabolomics. 2018;14(6):72. doi: 10.1007/s11306-018-1367-3. Epub 2018 May 18. Review.


TD/GC-MS analysis of volatile markers emitted from mono- and co-cultures of Enterobacter cloacae and Pseudomonas aeruginosa in artificial sputum.

Lawal O, Knobel H, Weda H, Nijsen TME, Goodacre R, Fowler SJ; BreathDx consortium.

Metabolomics. 2018;14(5):66. doi: 10.1007/s11306-018-1357-5. Epub 2018 Apr 26.


Correction: Clinical applications of infrared and Raman spectroscopy: state of play and future challenges.

Baker MJ, Byrne HJ, Chalmers J, Gardner P, Goodacre R, Henderson A, Kazarian SG, Martin FL, Moger J, Stone N, Sulé-Suso J.

Analyst. 2018 Apr 16;143(8):1934. doi: 10.1039/c8an90029a.


Surface-Enhanced Raman Scattering (SERS) in Microbiology: Illumination and Enhancement of the Microbial World.

Chisanga M, Muhamadali H, Ellis DI, Goodacre R.

Appl Spectrosc. 2018 Jul;72(7):987-1000. doi: 10.1177/0003702818764672. Epub 2018 Mar 23. Review.


Clinical applications of infrared and Raman spectroscopy: state of play and future challenges.

Baker MJ, Byrne HJ, Chalmers J, Gardner P, Goodacre R, Henderson A, Kazarian SG, Martin FL, Moger J, Stone N, Sulé-Suso J.

Analyst. 2018 Apr 16;143(8):1735-1757. doi: 10.1039/c7an01871a. Review. Erratum in: Analyst. 2018 Mar 29;:.


Translation Stress Positively Regulates MscL-Dependent Excretion of Cytoplasmic Proteins.

Morra R, Del Carratore F, Muhamadali H, Horga LG, Halliwell S, Goodacre R, Breitling R, Dixon N.

mBio. 2018 Jan 30;9(1). pii: e02118-17. doi: 10.1128/mBio.02118-17.


Improved Descriptors for the Quantitative Structure-Activity Relationship Modeling of Peptides and Proteins.

Barley MH, Turner NJ, Goodacre R.

J Chem Inf Model. 2018 Feb 26;58(2):234-243. doi: 10.1021/acs.jcim.7b00488. Epub 2018 Feb 5.


Elevated luteinizing hormone despite normal testosterone levels in older men-natural history, risk factors and clinical features.

Eendebak RJAH, Ahern T, Swiecicka A, Pye SR, O'Neill TW, Bartfai G, Casanueva FF, Maggi M, Forti G, Giwercman A, Han TS, Słowikowska-Hilczer J, Lean MEJ, Punab M, Pendleton N, Keevil BG, Vanderschueren D, Rutter MK, Tampubolon G, Goodacre R, Huhtaniemi IT, Wu FCW; EMAS Group.

Clin Endocrinol (Oxf). 2018 Mar;88(3):479-490. doi: 10.1111/cen.13524. Epub 2017 Dec 25.


Ultrasensitive and towards single molecule SERS: general discussion.

Aizpurua J, Arnolds H, Baumberg J, Bruzas I, Chikkaraddy R, Chisanga M, Dawson P, Deckert V, Delfino I, de Nijs B, Di Martino G, Edel J, Fleming H, Gawinkowski S, Giorgis F, Goodacre R, Graham D, Hardy M, Heck C, Heeg S, Hewitt K, Jamieson L, Keeler A, Królikowska A, Kuttner C, Lidgi-Guigui N, Lightner C, Lombardi J, Mahajan S, Martín Sabanés N, Masson JF, Mueller NS, Muhamadali H, Murakoshi K, Popp J, Porter M, Reich S, Schatz G, Tian ZQ, Tripathi A, Van Duyne R, Wang X, Wark A, Willets KK, Willner M.

Faraday Discuss. 2017 Dec 4;205:291-330. doi: 10.1039/c7fd90088k. No abstract available.


Analytical SERS: general discussion.

Aitchison H, Aizpurua J, Arnolds H, Baumberg J, Bell S, Bonifacio A, Chikkaraddy R, Dawson P, de Nijs B, Deckert V, Delfino I, Di Martino G, Eremina O, Faulds K, Fountain A, Gawinkowski S, Gomez Castano M, Goodacre R, Gracie J, Graham D, Guicheteau J, Hardwick L, Hardy M, Heck C, Jamieson L, Kamp M, Keeler A, Kuttner C, Langer J, Mahajan S, Martín Sabanés N, Murakoshi K, Porter M, Schatz G, Schlücker S, Tian Z, Tripathi A, Van Duyne R, Vikesland P.

Faraday Discuss. 2017 Dec 4;205:561-600. doi: 10.1039/C7FD90096A. No abstract available.


Theory of SERS enhancement: general discussion.

Graham D, Goodacre R, Arnolds H, Masson JF, Schatz G, Baumberg J, Kim DH, Aizpurua J, Lum W, Silvestri A, de Nijs B, Xu Y, Di Martino G, Natan M, Schlücker S, Wuytens P, Bruzas I, Kuttner C, Hardy M, Chikkaraddy R, Martín Sabanés N, Delfino I, Dawson P, Gawinkowski S, Bontempi N, Mahajan S, Reich S, Hourahine B, Bell S, Królikowska A, Porter M, Keeler A, Kamp M, Fountain A, Fasolato C, Giorgis F, Otero JC, Matricardi C, Van Duyne R, Lombardi J, Deckert V, Velleman L.

Faraday Discuss. 2017 Dec 4;205:173-211. doi: 10.1039/c7fd90095c. No abstract available.


SERS in biology/biomedical SERS: general discussion.

Baumberg J, Bell S, Bonifacio A, Chikkaraddy R, Chisanga M, Corsetti S, Delfino I, Eremina O, Fasolato C, Faulds K, Fleming H, Goodacre R, Graham D, Hardy M, Jamieson L, Keyes T, Królikowska A, Kuttner C, Langer J, Lightner C, Mahajan S, Masson JF, Muhamadali H, Natan M, Nicolson F, Nikelshparg E, Plakas K, Popp J, Porter M, Prezgot D, Pytlik N, Schlücker S, Silvestri A, Stone N, Tian ZQ, Tripathi A, Willner M, Wuytens P.

Faraday Discuss. 2017 Dec 4;205:429-456. doi: 10.1039/c7fd90089a. No abstract available.


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