Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy

Identification of small molecules using accurate mass MS/MS search

(2017) Tobias Kind et al.   MASS SPECTROMETRY REVIEWS

Using MS-FINDER for identifying 19 natural products in the CASMI 2016 contest

(2017) Arpana Vaniya et al.   Phytochemistry Letters

Critical Assessment of Small Molecule Identification 2016: automated methods

(2017) Emma L. Schymanski et al.   Journal of Cheminformatics

Identifying known unknowns using the US EPA’s CompTox Chemistry Dashboard

(2016) Andrew D. McEachran et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Integration of Molecular Networking and In-Silico MS/MS Fragmentation for Natural Products Dereplication

(2016) Pierre-Marie Allard et al.   ANALYTICAL CHEMISTRY

Hydrogen Rearrangement Rules: Computational MS/MS Fragmentation and Structure Elucidation Using MS-FINDER Software

(2016) Hiroshi Tsugawa et al.   ANALYTICAL CHEMISTRY

Fast metabolite identification with Input Output Kernel Regression

(2016) Céline Brouard et al.   BIOINFORMATICS

Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data

(2016) Franziska Hufsky et al.   MASS SPECTROMETRY REVIEWS

Improved metabolite identification with MIDAS and MAGMa through MS/MS spectral dataset-driven parameter optimization

(2016) Dries Verdegem et al.   Metabolomics

Fragmentation reactions using electrospray ionization mass spectrometry: an important tool for the structural elucidation and characterization of synthetic and natural products

(2016) Daniel P. Demarque et al.   NATURAL PRODUCT REPORTS

MetFrag relaunched: incorporating strategies beyond in silico fragmentation

(2016) Christoph Ruttkies et al.   Journal of Cheminformatics

Searching molecular structure databases with tandem mass spectra using CSI:FingerID

(2015) Kai Dührkop et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics

(2015) James G Jeffryes et al.   Journal of Cheminformatics

MIDAS: A Database-Searching Algorithm for Metabolite Identification in Metabolomics

(2014) Yingfeng Wang et al.   ANALYTICAL CHEMISTRY

The Royal Society of Chemistry and the delivery of chemistry data repositories for the community

(2014) Antony Williams et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification

(2014) Felicity Allen et al.   Metabolomics

Automatic Chemical Structure Annotation of an LC–MSn Based Metabolic Profile from Green Tea

(2013) Lars Ridder et al.   ANALYTICAL CHEMISTRY

Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules

(2013) Stefan Grimme   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Risk management of emerging compounds and pathogens in the water cycle (RiSKWa)

(2013) Susanne Huckele et al.   Environmental Sciences Europe

Substructure-based annotation of high-resolution multistage MSnspectral trees

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

Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider

(2011) James L. Little et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

MassBank: a public repository for sharing mass spectral data for life sciences

(2010) Hisayuki Horai et al.   JOURNAL OF MASS SPECTROMETRY