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Items: 1 to 20 of 111

1.

Substructure-based annotation of high-resolution multistage MS(n) spectral trees.

Ridder L, van der Hooft JJ, Verhoeven S, de Vos RC, van Schaik R, Vervoort J.

Rapid Commun Mass Spectrom. 2012 Oct 30;26(20):2461-71. doi: 10.1002/rcm.6364.

PMID:
22976213
2.

Metabolite identification using automated comparison of high-resolution multistage mass spectral trees.

Rojas-Cherto M, Peironcely JE, Kasper PT, van der Hooft JJ, de Vos RC, Vreeken R, Hankemeier T, Reijmers T.

Anal Chem. 2012 Jul 3;84(13):5524-34. doi: 10.1021/ac2034216. Epub 2012 Jun 22.

PMID:
22612383
3.

Automatic chemical structure annotation of an LC-MS(n) based metabolic profile from green tea.

Ridder L, van der Hooft JJ, Verhoeven S, de Vos RC, Bino RJ, Vervoort J.

Anal Chem. 2013 Jun 18;85(12):6033-40. doi: 10.1021/ac400861a. Epub 2013 May 31.

PMID:
23662787
4.

Database supported candidate search for metabolite identification.

Hildebrandt C, Wolf S, Neumann S.

J Integr Bioinform. 2011 Jul 7;8(2):157. doi: 10.2390/biecoll-jib-2011-157.

PMID:
21734330
5.

Polyphenol identification based on systematic and robust high-resolution accurate mass spectrometry fragmentation.

van der Hooft JJ, Vervoort J, Bino RJ, Beekwilder J, de Vos RC.

Anal Chem. 2011 Jan 1;83(1):409-16. doi: 10.1021/ac102546x. Epub 2010 Dec 9.

PMID:
21141940
6.

Automated pipeline for de novo metabolite identification using mass-spectrometry-based metabolomics.

Peironcely JE, Rojas-Chertó M, Tas A, Vreeken R, Reijmers T, Coulier L, Hankemeier T.

Anal Chem. 2013 Apr 2;85(7):3576-83. doi: 10.1021/ac303218u. Epub 2013 Mar 21.

7.

Elemental composition determination based on MS(n).

Rojas-Chertó M, Kasper PT, Willighagen EL, Vreeken RJ, Hankemeier T, Reijmers TH.

Bioinformatics. 2011 Sep 1;27(17):2376-83. doi: 10.1093/bioinformatics/btr409. Epub 2011 Jul 14.

PMID:
21757467
8.

Simple data-reduction method for high-resolution LC-MS data in metabolomics.

Scheltema R, Decuypere S, Dujardin J, Watson D, Jansen R, Breitling R.

Bioanalysis. 2009 Dec;1(9):1551-7. doi: 10.4155/bio.09.146.

PMID:
21083103
9.

De novo analysis of electron impact mass spectra using fragmentation trees.

Hufsky F, Rempt M, Rasche F, Pohnert G, Böcker S.

Anal Chim Acta. 2012 Aug 20;739:67-76. doi: 10.1016/j.aca.2012.06.021. Epub 2012 Jun 27.

PMID:
22819051
10.

MetiTree: a web application to organize and process high-resolution multi-stage mass spectrometry metabolomics data.

Rojas-Chertó M, van Vliet M, Peironcely JE, van Doorn R, Kooyman M, te Beek T, van Driel MA, Hankemeier T, Reijmers T.

Bioinformatics. 2012 Oct 15;28(20):2707-9. doi: 10.1093/bioinformatics/bts486. Epub 2012 Jul 31.

11.

Time alignment algorithms based on selected mass traces for complex LC-MS data.

Christin C, Hoefsloot HC, Smilde AK, Suits F, Bischoff R, Horvatovich PL.

J Proteome Res. 2010 Mar 5;9(3):1483-95. doi: 10.1021/pr9010124.

PMID:
20070124
12.

In silico fragmentation for computer assisted identification of metabolite mass spectra.

Wolf S, Schmidt S, Müller-Hannemann M, Neumann S.

BMC Bioinformatics. 2010 Mar 22;11:148. doi: 10.1186/1471-2105-11-148.

13.

Identification of triacylglycerol using automated annotation of high resolution multistage mass spectral trees.

Wang X, Peng Q, Li P, Zhang Q, Ding X, Zhang W, Zhang L.

Anal Chim Acta. 2016 Oct 12;940:84-91. doi: 10.1016/j.aca.2016.07.036. Epub 2016 Jul 28.

PMID:
27662762
14.

Automatic Compound Annotation from Mass Spectrometry Data Using MAGMa.

Ridder L, van der Hooft JJ, Verhoeven S.

Mass Spectrom (Tokyo). 2014;3(Spec Iss 2):S0033. doi: 10.5702/massspectrometry.S0033. Epub 2014 Jul 2.

15.

Computing fragmentation trees from metabolite multiple mass spectrometry data.

Scheubert K, Hufsky F, Rasche F, Böcker S.

J Comput Biol. 2011 Nov;18(11):1383-97. doi: 10.1089/cmb.2011.0168. Epub 2011 Oct 28.

PMID:
22035289
16.

Mass spectral metabonomics beyond elemental formula: chemical database querying by matching experimental with computational fragmentation spectra.

Hill DW, Kertesz TM, Fontaine D, Friedman R, Grant DF.

Anal Chem. 2008 Jul 15;80(14):5574-82. doi: 10.1021/ac800548g. Epub 2008 Jun 12.

PMID:
18547062
17.

MetFusion: integration of compound identification strategies.

Gerlich M, Neumann S.

J Mass Spectrom. 2013 Mar;48(3):291-8. doi: 10.1002/jms.3123.

PMID:
23494783
18.

HAMMER: automated operation of mass frontier to construct in silico mass spectral fragmentation libraries.

Zhou J, Weber RJ, Allwood JW, Mistrik R, Zhu Z, Ji Z, Chen S, Dunn WB, He S, Viant MR.

Bioinformatics. 2014 Feb 15;30(4):581-3. doi: 10.1093/bioinformatics/btt711. Epub 2013 Dec 11.

19.

FiD: a software for ab initio structural identification of product ions from tandem mass spectrometric data.

Heinonen M, Rantanen A, Mielikäinen T, Kokkonen J, Kiuru J, Ketola RA, Rousu J.

Rapid Commun Mass Spectrom. 2008 Oct;22(19):3043-52. doi: 10.1002/rcm.3701.

PMID:
18763276
20.

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