{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,11,19]],"date-time":"2024-11-19T17:37:11Z","timestamp":1732037831509},"reference-count":78,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2018,8,30]],"date-time":"2018-08-30T00:00:00Z","timestamp":1535587200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"EU FP7 SOLUTIONS","award":["603437"]},{"name":"EU H2020 PhenoMeNal","award":["654241"]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Cheminform"],"published-print":{"date-parts":[[2018,12]]},"DOI":"10.1186\/s13321-018-0299-2","type":"journal-article","created":{"date-parts":[[2018,8,30]],"date-time":"2018-08-30T14:08:40Z","timestamp":1535638120000},"update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":63,"title":["\u201cMS-Ready\u201d structures for non-targeted high-resolution mass spectrometry screening studies"],"prefix":"10.1186","volume":"10","author":[{"given":"Andrew D.","family":"McEachran","sequence":"first","affiliation":[]},{"given":"Kamel","family":"Mansouri","sequence":"additional","affiliation":[]},{"given":"Chris","family":"Grulke","sequence":"additional","affiliation":[]},{"given":"Emma L.","family":"Schymanski","sequence":"additional","affiliation":[]},{"given":"Christoph","family":"Ruttkies","sequence":"additional","affiliation":[]},{"given":"Antony J.","family":"Williams","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2018,8,30]]},"reference":[{"issue":"20","key":"299_CR1","doi-asserted-by":"publisher","first-page":"11505","DOI":"10.1021\/acs.est.7b02184","volume":"51","author":"J Hollender","year":"2017","unstructured":"Hollender J, Schymanski EL, Singer HP, Ferguson PL (2017) Nontarget screening with high resolution mass spectrometry in the environment: ready to go? Environ Sci Technol 51(20):11505\u201311512. \n https:\/\/doi.org\/10.1021\/acs.est.7b02184","journal-title":"Environ Sci Technol"},{"key":"299_CR2","doi-asserted-by":"publisher","DOI":"10.1007\/s00216-015-8681-7","author":"EL Schymanski","year":"2015","unstructured":"Schymanski EL, Singer HP, Slobodnik J, Ipolyi IM, Oswald P, Krauss M et al (2015) Non-target screening with high-resolution mass spectrometry: critical review using a collaborative trial on water analysis. Anal Bioanal Chem. \n https:\/\/doi.org\/10.1007\/s00216-015-8681-7","journal-title":"Anal Bioanal Chem"},{"key":"299_CR3","doi-asserted-by":"publisher","first-page":"269","DOI":"10.1016\/j.envint.2015.12.008","volume":"88","author":"JE Rager","year":"2016","unstructured":"Rager JE, Strynar MJ, Liang S, McMahen RL, Richard AM, Grulke CM et al (2016) Linking high resolution mass spectrometry data with exposure and toxicity forecasts to advance high-throughput environmental monitoring. Environ Int 88:269\u2013280. \n https:\/\/doi.org\/10.1016\/j.envint.2015.12.008","journal-title":"Environ Int"},{"issue":"21","key":"299_CR4","doi-asserted-by":"publisher","first-page":"11505","DOI":"10.1021\/acs.analchem.7b02759","volume":"89","author":"B Warth","year":"2017","unstructured":"Warth B, Spangler S, Fang M, Johnson CH, Forsberg EM, Granados A et al (2017) Exposome-scale investigations guided by global metabolomics, pathway analysis, and cognitive computing. Anal Chem 89(21):11505\u201311513. \n https:\/\/doi.org\/10.1021\/acs.analchem.7b02759","journal-title":"Anal Chem"},{"key":"299_CR5","doi-asserted-by":"publisher","first-page":"297","DOI":"10.1016\/j.envpol.2017.11.033","volume":"234","author":"SR Newton","year":"2018","unstructured":"Newton SR, McMahen RL, Sobus JR, Mansouri K, Williams AJ, McEachran AD et al (2018) Suspect screening and non-targeted analysis of drinking water using point-of-use filters. Environ Pollut 234:297\u2013306. \n https:\/\/doi.org\/10.1016\/j.envpol.2017.11.033","journal-title":"Environ Pollut"},{"issue":"3","key":"299_CR6","doi-asserted-by":"publisher","first-page":"943","DOI":"10.1007\/s00216-010-3608-9","volume":"397","author":"M Krauss","year":"2010","unstructured":"Krauss M, Singer H, Hollender J (2010) LC\u2013high resolution MS in environmental analysis: from target screening to the identification of unknowns. Anal Bioanal Chem 397(3):943\u2013951. \n https:\/\/doi.org\/10.1007\/s00216-010-3608-9","journal-title":"Anal Bioanal Chem"},{"issue":"1","key":"299_CR7","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/s13321-016-0115-9","volume":"8","author":"C Ruttkies","year":"2016","unstructured":"Ruttkies C, Schymanski EL, Wolf S, Hollender J, Neumann S (2016) MetFrag relaunched: incorporating strategies beyond in silico fragmentation. J Cheminform 8(1):1\u201316. \n https:\/\/doi.org\/10.1186\/s13321-016-0115-9","journal-title":"J Cheminform"},{"key":"299_CR8","doi-asserted-by":"publisher","DOI":"10.1007\/s13361-011-0265-y","author":"J Little","year":"2012","unstructured":"Little J, Williams A, Pshenichnov A, Tkachenko V (2012) Identification of known unknowns utilizing accurate mass data and ChemSpider. J Am Soc Mass Spectrom. \n https:\/\/doi.org\/10.1007\/s13361-011-0265-y","journal-title":"J Am Soc Mass Spectrom"},{"issue":"7","key":"299_CR9","doi-asserted-by":"publisher","first-page":"1729","DOI":"10.1007\/s00216-016-0139-z","volume":"409","author":"AD McEachran","year":"2017","unstructured":"McEachran AD, Sobus JR, Williams AJ (2017) Identifying known unknowns using the US EPA\u2019s CompTox Chemistry Dashboard. Anal Bioanal Chem 409(7):1729\u20131735. \n https:\/\/doi.org\/10.1007\/s00216-016-0139-z","journal-title":"Anal Bioanal Chem"},{"key":"299_CR10","doi-asserted-by":"publisher","DOI":"10.1021\/ac301205z","author":"S Stein","year":"2012","unstructured":"Stein S (2012) Mass spectral reference libraries: an ever-expanding resource for chemical identification. Anal Chem. \n https:\/\/doi.org\/10.1021\/ac301205z","journal-title":"Anal Chem"},{"issue":"7","key":"299_CR11","doi-asserted-by":"publisher","first-page":"703","DOI":"10.1002\/jms.1777","volume":"45","author":"H Horai","year":"2010","unstructured":"Horai H, Arita M, Kanaya S, Nihei Y, Ikeda T, Suwa K et al (2010) MassBank: a public repository for sharing mass spectral data for life sciences. J Mass Spectrom 45(7):703\u2013714. \n https:\/\/doi.org\/10.1002\/jms.1777","journal-title":"J Mass Spectrom"},{"issue":"7","key":"299_CR12","doi-asserted-by":"publisher","first-page":"1384","DOI":"10.1021\/acs.jcim.5b00752","volume":"56","author":"R Aalizadeh","year":"2016","unstructured":"Aalizadeh R, Thomaidis NS, Bletsou AA, Gago-Ferrero P (2016) Quantitative structure\u2013retention relationship models to support nontarget high-resolution mass spectrometric screening of emerging contaminants in environmental samples. J Chem Inf Model 56(7):1384\u20131398. \n https:\/\/doi.org\/10.1021\/acs.jcim.5b00752","journal-title":"J Chem Inf Model"},{"key":"299_CR13","doi-asserted-by":"publisher","DOI":"10.1016\/j.talanta.2015.02.055","author":"R Bade","year":"2015","unstructured":"Bade R, Bijlsma L, Sancho JV, Hern\u00e1ndez F (2015) Critical evaluation of a simple retention time predictor based on LogKow as a complementary tool in the identification of emerging contaminants in water. Talanta. \n https:\/\/doi.org\/10.1016\/j.talanta.2015.02.055","journal-title":"Talanta"},{"key":"299_CR14","doi-asserted-by":"publisher","DOI":"10.1016\/j.talanta.2018.01.022","author":"AD McEachran","year":"2018","unstructured":"McEachran AD, Mansouri K, Newton SR, Beverly BEJ, Sobus JR, Williams AJ (2018) A comparison of three liquid chromatography (LC) retention time prediction models. Talanta. \n https:\/\/doi.org\/10.1016\/j.talanta.2018.01.022","journal-title":"Talanta"},{"issue":"1","key":"299_CR15","doi-asserted-by":"publisher","first-page":"32","DOI":"10.1186\/s13321-017-0219-x","volume":"9","author":"I Bla\u017eenovi\u0107","year":"2017","unstructured":"Bla\u017eenovi\u0107 I, Kind T, Torba\u0161inovi\u0107 H, Obrenovi\u0107 S, Mehta SS, Tsugawa H et al (2017) Comprehensive comparison of in silico MS\/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy. J Cheminform 9(1):32","journal-title":"J Cheminform"},{"issue":"11","key":"299_CR16","doi-asserted-by":"publisher","first-page":"1123","DOI":"10.1021\/ed100697w","volume":"87","author":"HE Pence","year":"2010","unstructured":"Pence HE, Williams A (2010) ChemSpider: an online chemical information resource. J Chem Educ 87(11):1123\u20131124","journal-title":"J Chem Educ"},{"key":"299_CR17","unstructured":"CompTox Chemistry Dashboard: DTXSID4022949. \n https:\/\/comptox.epa.gov\/dashboard\/DTXSID4022949\n \n . Accessed 1 Mar 2018"},{"key":"299_CR18","unstructured":"CompTox Chemistry Dashboard: DTXCID802949. https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/results?utf8=\u2713&search=DTXCID802949. Accessed 1 Mar 2018"},{"key":"299_CR19","unstructured":"CompTox Chemistry Dashboard: DTXSID80237211. \n https:\/\/comptox.epa.gov\/dashboard\/DTXSID80237211\n \n . Accessed 1 Mar 2018"},{"key":"299_CR20","unstructured":"CompTox Chemistry Dashboard: DTXSID4020537. \n https:\/\/comptox.epa.gov\/dashboard\/DTXSID4020537\n \n . Accessed 1 Mar 2018"},{"key":"299_CR21","unstructured":"CompTox Chemistry Dashboard: DTXSID10225883. \n https:\/\/comptox.epa.gov\/dashboard\/DTXSID10225883\n \n . Accessed 1 Mar 2018"},{"key":"299_CR22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.est.7b01908","author":"EL Schymanski","year":"2017","unstructured":"Schymanski EL, Williams AJ (2017) Open science for identifying \u201cknown unknown\u201d chemicals. Environ Sci Technol. \n https:\/\/doi.org\/10.1021\/acs.est.7b01908","journal-title":"Environ Sci Technol"},{"issue":"5","key":"299_CR23","doi-asserted-by":"publisher","first-page":"e5440","DOI":"10.1371\/journal.pone.0005440","volume":"4","author":"T Kind","year":"2009","unstructured":"Kind T, Scholz M, Fiehn O (2009) How large is the metabolome? A critical analysis of data exchange practices in chemistry. PLoS ONE 4(5):e5440","journal-title":"PLoS ONE"},{"issue":"4","key":"299_CR24","doi-asserted-by":"publisher","first-page":"2097","DOI":"10.1021\/es5002105","volume":"48","author":"EL Schymanski","year":"2014","unstructured":"Schymanski EL, Jeon J, Gulde R, Fenner K, Ruff M, Singer HP et al (2014) Identifying small molecules via high resolution mass spectrometry: communicating confidence. Environ Sci Technol 48(4):2097\u20132098","journal-title":"Environ Sci Technol"},{"issue":"13","key":"299_CR25","doi-asserted-by":"publisher","first-page":"685","DOI":"10.1016\/j.drudis.2012.02.013","volume":"17","author":"AJ Williams","year":"2012","unstructured":"Williams AJ, Ekins S, Tkachenko V (2012) Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation. Drug Discov Today 17(13):685\u2013701. \n https:\/\/doi.org\/10.1016\/j.drudis.2012.02.013","journal-title":"Drug Discov Today"},{"issue":"1","key":"299_CR26","doi-asserted-by":"publisher","first-page":"30","DOI":"10.1186\/s13321-015-0072-8","volume":"7","author":"K Karapetyan","year":"2015","unstructured":"Karapetyan K, Batchelor C, Sharpe D, Tkachenko V, Williams AJ (2015) The chemical validation and standardization platform (CVSP): large-scale automated validation of chemical structure datasets. J Cheminform 7(1):30. \n https:\/\/doi.org\/10.1186\/s13321-015-0072-8","journal-title":"J Cheminform"},{"issue":"7","key":"299_CR27","doi-asserted-by":"publisher","first-page":"1189","DOI":"10.1021\/ci100176x","volume":"50","author":"D Fourches","year":"2010","unstructured":"Fourches D, Muratov E, Tropsha A (2010) Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research. J Chem Inf Model 50(7):1189\u20131204","journal-title":"J Chem Inf Model"},{"key":"299_CR28","doi-asserted-by":"publisher","DOI":"10.1080\/1062936x.2016.1253611","author":"K Mansouri","year":"2016","unstructured":"Mansouri K, Grulke CM, Richard AM, Judson RS, Williams AJ (2016) An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modelling. SAR QSAR Environ Res. \n https:\/\/doi.org\/10.1080\/1062936x.2016.1253611","journal-title":"SAR QSAR Environ Res"},{"issue":"11\u201312","key":"299_CR29","doi-asserted-by":"publisher","first-page":"1337","DOI":"10.1002\/qsar.200810084","volume":"27","author":"D Young","year":"2008","unstructured":"Young D, Martin T, Venkatapathy R, Harten P (2008) Are the chemical structures in your QSAR correct? QSAR Comb Sci 27(11\u201312):1337\u20131345. \n https:\/\/doi.org\/10.1002\/qsar.200810084","journal-title":"QSAR Comb Sci"},{"key":"299_CR30","doi-asserted-by":"publisher","DOI":"10.1289\/ehp.1510267","author":"K Mansouri","year":"2016","unstructured":"Mansouri K, Abdelaziz A, Rybacka A, Roncaglioni A, Tropsha A, Varnek A et al (2016) CERAPP: collaborative estrogen receptor activity prediction project. J Environ Health Perspect. \n https:\/\/doi.org\/10.1289\/ehp.1510267","journal-title":"J Environ Health Perspect"},{"key":"299_CR31","unstructured":"Mansouri K. MS-Ready GitHub repository. \n https:\/\/github.com\/kmansouri\/MS-ready\n \n . Accessed 30 Apr 2018"},{"issue":"1","key":"299_CR32","doi-asserted-by":"publisher","first-page":"27","DOI":"10.1016\/S0027-5107(01)00289-5","volume":"499","author":"AM Richard","year":"2002","unstructured":"Richard AM, Williams CR (2002) Distributed structure-searchable toxicity (DSSTox) public database network: a proposal. Mutat Res\/Fundam Mol Mech Mutagen 499(1):27\u201352. \n https:\/\/doi.org\/10.1016\/S0027-5107(01)00289-5","journal-title":"Mutat Res\/Fundam Mol Mech Mutagen"},{"issue":"1","key":"299_CR33","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1186\/s13321-017-0247-6","volume":"9","author":"AJ Williams","year":"2017","unstructured":"Williams AJ, Grulke CM, Edwards J, McEachran AD, Mansouri K, Baker NC et al (2017) The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. J Cheminform 9(1):61. \n https:\/\/doi.org\/10.1186\/s13321-017-0247-6","journal-title":"J Cheminform"},{"key":"299_CR34","unstructured":"Mansouri K. QSAR-Ready GitHub repository. \n https:\/\/github.com\/kmansouri\/QSAR-Ready\n \n . Accessed 30 Apr 2018"},{"key":"299_CR35","doi-asserted-by":"crossref","unstructured":"Berthold MR, Cebron N, Dill F, Gabriel TR, K\u00f6tter T, Meinl T et al (2008) KNIME: the Konstanz information miner. In: Preisach C, Burkhardt H, Schmidt-Thieme L, Decker R (eds) Data analysis, machine learning and applications: proceedings of the 31st annual conference of the Gesellschaft f\u00fcr Klassifikation e.V., Albert-Ludwigs-Universit\u00e4t Freiburg, March 7\u20139, 2007. Springer, Berlin, pp 319\u2013326","DOI":"10.1007\/978-3-540-78246-9_38"},{"key":"299_CR36","unstructured":"EPAM (2016) INDIGO toolkit. \n http:\/\/lifescience.opensource.epam.com\/indigo\/"},{"issue":"6\u20137","key":"299_CR37","doi-asserted-by":"publisher","first-page":"521","DOI":"10.1007\/s10822-010-9346-4","volume":"24","author":"M Sitzmann","year":"2010","unstructured":"Sitzmann M, Ihlenfeldt W-D, Nicklaus MC (2010) Tautomerism in large databases. J Comput Aided Mol Des 24(6\u20137):521\u2013551","journal-title":"J Comput Aided Mol Des"},{"key":"299_CR38","unstructured":"ChemAxon (2014) Standardizer. Structure canonicalization and more. \n https:\/\/chemaxon.com\/products\/chemical-structure-representation-toolkit"},{"key":"299_CR39","unstructured":"Reusch W (2013) Reaction examples: examples of organic reactions. \n http:\/\/www2.chemistry.msu.edu\/faculty\/reusch\/virttxtjml\/react2.htm"},{"key":"299_CR40","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-5-7","author":"S Heller","year":"2013","unstructured":"Heller S, McNaught A, Stein S, Tchekhovskoi D, Pletnev I (2013) InChI\u2014the worldwide chemical structure identifier standard. J Cheminform. \n https:\/\/doi.org\/10.1186\/1758-2946-5-7","journal-title":"J Cheminform"},{"key":"299_CR41","unstructured":"ChemAxon Java JChem API. \n https:\/\/apidocs.chemaxon.com\/jchem\/doc\/dev\/java\/api\/\n \n . Accessed 18 Sept 2017"},{"key":"299_CR42","unstructured":"CompTox Chemistry Dashboard: Advanced Search. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/advanced_search\n \n . Accessed 3 Apr 2018"},{"key":"299_CR43","unstructured":"CompTox Chemistry Dashboard: Batch Search. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/batch_search\n \n . Accessed 3 Apr 2018"},{"key":"299_CR44","unstructured":"CompTox Chemistry Dashboard: Downloads. \n https:\/\/comptox.epa.gov\/dashboard\/downloads\n \n . Accessed 5 Feb 2018"},{"key":"299_CR45","unstructured":"CompTox Chemistry Dashboard: MS-Ready Search of C10H14N2. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/multiple_results?utf8=%E2%9C%93&inputs%5B%5D=C10H14N2&input_type=ms_ready_formula\n \n . Accessed 1 Mar 2018"},{"key":"299_CR46","unstructured":"CompTox Chemistry Dashboard: Exact Formula Search of C10H14N2. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/multiple_results?utf8=%E2%9C%93&inputs%5B%5D=C10H14N2&input_type=exact_formula\n \n . Accessed 1 Mar 2018"},{"key":"299_CR47","unstructured":"MetFrag. \n https:\/\/msbi.ipb-halle.de\/MetFragBeta\/\n \n . Accessed 30 Mar 2018"},{"key":"299_CR48","unstructured":"European MassBank. \n http:\/\/www.massbank.eu\/\n \n . Accessed 30 Jan 2018"},{"key":"299_CR49","unstructured":"CompTox Chemistry Dashboard: DTXSID4027608. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/results?search=DTXSID4027608\n \n . Accessed 30 Jan 2018"},{"key":"299_CR50","unstructured":"MassBank Record EA028496. \n https:\/\/massbank.eu\/MassBank\/jsp\/RecordDisplay.jsp?id=EA028406&dsn=Eawag\n \n . Accessed 30 Jan 2018"},{"key":"299_CR51","unstructured":"MassBank Record EA067106. \n https:\/\/massbank.eu\/MassBank\/jsp\/RecordDisplay.jsp?id=EA067106&dsn=Eawag\n \n . Accessed 30 Jan 2018"},{"key":"299_CR52","unstructured":"CompTox Chemistry Dashboard: Norman Priority List. \n https:\/\/comptox.epa.gov\/dashboard\/chemical_lists\/normanpri\n \n . Accessed 30 Jan 2018"},{"key":"299_CR53","unstructured":"CompTox Chemistry Dashboard: STOFF-IDENT List. \n https:\/\/comptox.epa.gov\/dashboard\/chemical_lists\/stoffident\n \n . Accessed 30 Jan 2018"},{"key":"299_CR54","unstructured":"MoNA-MassBank of North America. \n http:\/\/mona.fiehnlab.ucdavis.edu\/\n \n . Accessed 30 Mar 2018"},{"issue":"1","key":"299_CR55","doi-asserted-by":"publisher","first-page":"22","DOI":"10.1186\/s13321-017-0207-1","volume":"9","author":"EL Schymanski","year":"2017","unstructured":"Schymanski EL, Ruttkies C, Krauss M, Brouard C, Kind T, D\u00fchrkop K et al (2017) Critical assessment of small molecule identification 2016: automated methods. J Cheminform 9(1):22. \n https:\/\/doi.org\/10.1186\/s13321-017-0207-1","journal-title":"J Cheminform"},{"key":"299_CR56","doi-asserted-by":"publisher","first-page":"180125","DOI":"10.1038\/sdata.2018.125","volume":"5","author":"KL Dionisio","year":"2018","unstructured":"Dionisio KL, Phillips K, Price PS, Grulke CM, Williams A, Biryol D et al (2018) The chemical and products database, a resource for exposure-relevant data on chemicals in consumer products. Nat Sci Data 5:180125","journal-title":"Nat Sci Data"},{"key":"299_CR57","doi-asserted-by":"publisher","DOI":"10.1021\/acs.est.7b04781","author":"K Phillips","year":"2018","unstructured":"Phillips K, Yau AY, Favela KA, Isaacs KK, McEachran A, Grulke CM et al (2018) Suspect screening analysis of chemicals in consumer products. Environ Sci Technol. \n https:\/\/doi.org\/10.1021\/acs.est.7b04781","journal-title":"Environ Sci Technol"},{"key":"299_CR58","unstructured":"CompTox Chemistry Dashboard: DTXSID6034762. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/results?utf8=%E2%9C%93&search=DTXSID6034762\n \n . Accessed 30 Jan 2018"},{"key":"299_CR59","doi-asserted-by":"publisher","DOI":"10.1038\/s41370-017-0012-y","author":"JR Sobus","year":"2017","unstructured":"Sobus JR, Wambaugh J, Isaacs K, Williams A, McEachran A, Richard A et al (2017) Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA. J Expo Sci Environ Epidemiol. \n https:\/\/doi.org\/10.1038\/s41370-017-0012-y","journal-title":"J Expo Sci Environ Epidemiol"},{"key":"299_CR60","doi-asserted-by":"crossref","unstructured":"Ulrich EM, Sobus JR, Grulke CM, Richard A, Newton S, Strynar MJ et al (2018) EPA\u2019s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings. Anal Bioanal Chem (in press)","DOI":"10.1007\/s00216-018-1435-6"},{"key":"299_CR61","unstructured":"CompTox Chemistry Dashboard: DTXSID0047404. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/results?search=DTXSID0047404\n \n . Accessed 15 Jan 2018"},{"key":"299_CR62","unstructured":"CompTox Chemistry Dashboard: DTXCID003278. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/results?utf8=%E2%9C%93&search=DTXCID003278\n \n . Accessed 15 Jan 2018"},{"key":"299_CR63","unstructured":"CompTox Chemistry Dashboard: DTXCID8028133. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/results?search=DTXCID8028133\n \n . Accessed 15 Jan 2018"},{"key":"299_CR64","unstructured":"CompTox Chemistry Dashboard: DTXSID1034181. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/results?search=DTXSID1034181\n \n . Accessed 15 Jan 2018"},{"key":"299_CR65","unstructured":"CompTox Chemistry Dashboard: MS-Ready Search of C14H19N3S. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/multiple_results?utf8=%E2%9C%93&search_inputs=C14H19N3S&search_type=ms_ready_formula\n \n . Accessed 15 Jan 2018"},{"key":"299_CR66","unstructured":"CompTox Chemistry Dashboard: DTXSID2023278. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/results?search=DTXSID2023278\n \n . Accessed 15 Jan 2018"},{"issue":"19","key":"299_CR67","doi-asserted-by":"publisher","first-page":"7954","DOI":"10.1021\/es2011622","volume":"45","author":"AB Lindstrom","year":"2011","unstructured":"Lindstrom AB, Strynar MJ, Libelo EL (2011) Polyfluorinated compounds: past, present, and future. Environ Sci Technol 45(19):7954\u20137961. \n https:\/\/doi.org\/10.1021\/es2011622","journal-title":"Environ Sci Technol"},{"issue":"12","key":"299_CR68","doi-asserted-by":"publisher","first-page":"415","DOI":"10.1021\/acs.estlett.6b00398","volume":"3","author":"M Sun","year":"2016","unstructured":"Sun M, Arevalo E, Strynar M, Lindstrom A, Richardson M, Kearns B et al (2016) Legacy and emerging perfluoroalkyl substances are important drinking water contaminants in the Cape Fear River Watershed of North Carolina. Environ Sci Technol Lett 3(12):415\u2013419. \n https:\/\/doi.org\/10.1021\/acs.estlett.6b00398","journal-title":"Environ Sci Technol Lett"},{"issue":"3","key":"299_CR69","doi-asserted-by":"publisher","first-page":"1544","DOI":"10.1021\/acs.est.6b05330","volume":"51","author":"S Newton","year":"2017","unstructured":"Newton S, McMahen R, Stoeckel JA, Chislock M, Lindstrom A, Strynar M (2017) Novel polyfluorinated compounds identified using high resolution mass spectrometry downstream of manufacturing facilities near Decatur, Alabama. Environ Sci Technol 51(3):1544\u20131552. \n https:\/\/doi.org\/10.1021\/acs.est.6b05330","journal-title":"Environ Sci Technol"},{"key":"299_CR70","unstructured":"United States Environmental Protection Agency (2016) Drinking water health advisory for perfluorooctane sulfonate (PFOS). Office of Water, Washington, DC. \n https:\/\/www.epa.gov\/sites\/production\/files\/2016-05\/documents\/pfos_health_advisory_final_508.pdf"},{"key":"299_CR71","unstructured":"United States Environmental Protection Agency (2016) Drinking water health advisory for perfluorooctanoic acid (PFOA). Office of Water, Washington, DC. \n https:\/\/www.epa.gov\/sites\/production\/files\/2016-05\/documents\/pfoa_health_advisory_final_508.pdf"},{"issue":"40","key":"299_CR72","doi-asserted-by":"publisher","first-page":"7094","DOI":"10.1016\/j.chroma.2011.07.057","volume":"1218","author":"X Trier","year":"2011","unstructured":"Trier X, Granby K, Christensen JH (2011) Tools to discover anionic and nonionic polyfluorinated alkyl surfactants by liquid chromatography electrospray ionisation mass spectrometry. J Chromatogr A 1218(40):7094\u20137104. \n https:\/\/doi.org\/10.1016\/j.chroma.2011.07.057","journal-title":"J Chromatogr A"},{"key":"299_CR73","unstructured":"CompTox Chemistry Dashboard: DTXSID3031864. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/results?search=DTXSID3031864\n \n . Accessed 1 Mar 2018"},{"key":"299_CR74","unstructured":"CompTox Chemistry Dashboard: DTXSID8031865. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/results?search=DTXSID8031865\n \n . Accessed 1 Mar 2018"},{"key":"299_CR75","unstructured":"CompTox Chemistry Dashboard: DTXSID8037706. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/results?search=DTXSID8037706\n \n . Accessed 1 Mar 2018"},{"key":"299_CR76","unstructured":"CompTox Chemistry Dashboard: MS-Ready Mappings of Perfluorooctanesulfonic acid. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/ms_ready_mixture?cid=11864&gsid=31864&name=Perfluorooctanesulfonic%20acid\n \n . Accessed 1 Mar 2018"},{"key":"299_CR77","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btx649","author":"N Sakurai","year":"2017","unstructured":"Sakurai N, Narise T, Sim J-S, Lee C-M, Ikeda C, Akimoto N et al (2017) UC2 search: using unique connectivity of uncharged compounds for metabolite annotation by database searching in mass spectrometry-based metabolomics. Bioinformatics. \n https:\/\/doi.org\/10.1093\/bioinformatics\/btx649","journal-title":"Bioinformatics"},{"key":"299_CR78","unstructured":"CompTox Chemistry Dashboard: MS-Ready Search of C8HF17O3S. \n https:\/\/comptox.epa.gov\/dashboard\/dsstoxdb\/multiple_results?utf8=%E2%9C%93&search_inputs=C8HF17O3S&search_type=ms_ready_formula\n \n . Accessed 10 Apr 2018"}],"container-title":["Journal of Cheminformatics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-018-0299-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1186\/s13321-018-0299-2\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/s13321-018-0299-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,8,29]],"date-time":"2019-08-29T23:30:00Z","timestamp":1567121400000},"score":1,"resource":{"primary":{"URL":"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-018-0299-2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,8,30]]},"references-count":78,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2018,12]]}},"alternative-id":["299"],"URL":"https:\/\/doi.org\/10.1186\/s13321-018-0299-2","relation":{},"ISSN":["1758-2946"],"issn-type":[{"value":"1758-2946","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,8,30]]},"assertion":[{"value":"16 May 2018","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"21 August 2018","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"30 August 2018","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}],"article-number":"45"}}