New kids on the block: novel informatics methods for natural product discovery

MetFusion: integration of compound identification strategies

(2013) Michael Gerlich et al.   JOURNAL OF MASS SPECTROMETRY

A New Approach to Evaluating Statistical Significance of Spectral Identifications

(2013) Hosein Mohimani et al.   JOURNAL OF PROTEOME RESEARCH

MS/MS networking guided analysis of molecule and gene cluster families

(2013) D. D. Nguyen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Computational mass spectrometry for small-molecule fragmentation

(2013) Franziska Hufsky et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Computational mass spectrometry for small molecules

(2013) Kerstin Scheubert et al.   Journal of Cheminformatics

De novo analysis of electron impact mass spectra using fragmentation trees

(2012) Franziska Hufsky et al.   ANALYTICA CHIMICA ACTA

Identifying the Unknowns by Aligning Fragmentation Trees

(2012) Florian Rasche et al.   ANALYTICAL CHEMISTRY

Mass Spectral Reference Libraries: An Ever-Expanding Resource for Chemical Identification

(2012) Stephen Stein   ANALYTICAL CHEMISTRY

Fast alignment of fragmentation trees

(2012) Franziska Hufsky et al.   BIOINFORMATICS

Metabolite identification and molecular fingerprint prediction through machine learning

(2012) M. Heinonen et al.   BIOINFORMATICS

In silico identification software (ISIS): a machine learning approach to tandem mass spectral identification of lipids

(2012) Lars J. Kangas et al.   BIOINFORMATICS

False discovery rates in spectral identification

(2012) Kyowon Jeong et al.   BMC BIOINFORMATICS

Metabolomics: the apogee of the omics trilogy

(2012) Gary J. Patti et al.   NATURE REVIEWS MOLECULAR CELL BIOLOGY

Mass spectral molecular networking of living microbial colonies

(2012) J. Watrous et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Substructure-based annotation of high-resolution multistage MSnspectral trees

(2012) Lars Ridder et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY

Computing Fragmentation Trees from Metabolite Multiple Mass Spectrometry Data

(2011) Kerstin Scheubert et al.   JOURNAL OF COMPUTATIONAL BIOLOGY

Cycloquest: Identification of Cyclopeptides via Database Search of Their Mass Spectra against Genome Databases

(2011) Hosein Mohimani et al.   JOURNAL OF PROTEOME RESEARCH

Metabolomics: from small molecules to big ideas

(2011) Monya Baker   NATURE METHODS

antiSMASH: rapid identification, annotation and analysis of secondary metabolite biosynthesis gene clusters in bacterial and fungal genome sequences

(2011) Marnix H. Medema et al.   NUCLEIC ACIDS RESEARCH

Computational mass spectrometry for metabolomics: Identification of metabolites and small molecules

(2010) Steffen Neumann et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Computing Fragmentation Trees from Tandem Mass Spectrometry Data

(2010) Florian Rasche et al.   ANALYTICAL CHEMISTRY

In silico fragmentation for computer assisted identification of metabolite mass spectra

(2010) Sebastian Wolf et al.   BMC BIOINFORMATICS

Matching Structures to Mass Spectra Using Fragmentation Patterns: Are the Results As Good As They Look?

(2009) Emma L. Schymanski et al.   ANALYTICAL CHEMISTRY

On the inter-instrument and inter-laboratory transferability of a tandem mass spectral reference library: 1. Results of an Austrian multicenter study

(2009) Herbert Oberacher et al.   JOURNAL OF MASS SPECTROMETRY

On the inter-instrument and the inter-laboratory transferability of a tandem mass spectral reference library: 2. Optimization and characterization of the search algorithm

(2009) Herbert Oberacher et al.   JOURNAL OF MASS SPECTROMETRY

Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra

(2008) Dennis W. Hill et al.   ANALYTICAL CHEMISTRY

Towards de novo identification of metabolites by analyzing tandem mass spectra

(2008) S. Bocker et al.   BIOINFORMATICS

FiD: a software forab initiostructural identification of product ions from tandem mass spectrometric data

(2008) Markus Heinonen et al.   RAPID COMMUNICATIONS IN MASS SPECTROMETRY