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Methoximation results in a syn- and anti- isomer
Gehirnsand findet sich in der Zirbeldüse, die u.a. auch Melatonin und Epithalamin produziert
Cats use a 21st amino acid called taurine.
Partial Least Squares Discriminant Analysis (PLS-DA) is a supervised learning pattern recognition method, try HOLMES.
PUBCHEM is a freely accessible database created by NIH in 2004 to provide information about small organic molecules.
Seniors theorem on molecular graphs was published in American Journal of Mathematics, Vol. 73, No. 3. (Jul., 1951), pp. 663-689.
Gegacker eines elektronischen Huhns findet sich auf Maschinenwelt.
Fiehnlab@Web gibt Auskunft ueber das Verhalten des "Fiehnlabs" im Internet.
Honest trees are trees which are not only understandable and accurate, but also statistically reliable.
To be honest, there are also Classification Trees, Regression Trees and Boosting Trees and Adaptive Trees - see here.
Sumanirole [179386-43-7] is a parkinson (pipeline) drug
Bananas have not had sex for 10,000 years. Edible bananas are mutants with three sets of chromosomes (triploid), instead of the two found in wild bananas. Keyword: seedless bananas (kernlose Bananen),
Parasitic computing for QSAR purposes can be performed at the VCCLab - provided by Igor Tetko. As this services serve the scientific community one can call them rather symbiotic computing :-)
Candidatus Brocadia anammoxidans belongs to anammox bacteria, using anaerobic ammonia oxidation.
Cangrelor [163706-06-7] C₁₇H₂₅Cl₂F₃N₅O₁₂P₃S₂is a platelet P2T receptor antagonist and platelet aggregation inhibitor in Phase I
"Thermo Finnigan LXQ" is a new new cost-effective linear ion trap mass spectrometer, thus a 2D-quadrupole field ion trap with higher sensitivity than a normal 3D ion trap.
Text Mining inlcudes Latent Semantic Indexing and Feature Selection and can be used for Emerging Trend Detection.
CRC-Press offers books on view-before-buy basis for Engineering, Neurosciences, Infosecurity, Statistics, Math, Environment, Forensic, Food Sciences.
Image Processing for automated cell counting in life sciences (or coin counting)
How bad software producers get kicked out: The free lunch is over (bad - means software is not multithreaded)
mzXML and netCDF and Thermo raw file converters.
Theoretical Plates: A one meter monolithic LC column can have a plate number of 80,000 theoretical plates (Merck Chromolith, linked columns). The UPLC can reach plate numbers of 100,000 theoretical plates with a 45 cm setup of linked columns (Waters UPLC) and a typical GC column of 30 m length and 0.25 mm internal diameter usually reaches a column efficiency of 125.000 theoretical plates.
The painful evolution of combinatorial chemistry, some of the players and counter-players and some documents about split-synthesis and the cornucopia of peptides.
If you have crows around your house and they are too loud play the owl, the hawk and bald.
IBM Almaden Chemical Search alpha allows searching chemical structures in patents which is usually a domain of CAS Scifinder and Derwent. Patent search includes Markush structures but also can be done with a name to structure conversion (see ChemAxon Marvin or Oscar3). Check out the publication MINING PATENTS USING MOLECULAR SIMILARITY SEARCH it includes a very pretty and sophisticated method using InChI and textmining.
Thesis by Yongquan Han Evolutionary Algorithm as an Approach for Computer Assisted Structure Elucidation of Organic and Bioorganic Compounds
SIMCOMP - was used for running an MCS on KEGG
iAF1260 - (metabolic network reconstruction) contains a comprehensive picture of E. coli metabolism [PMC1911197].
"iAF1260 represents the largest metabolic reconstruction of any unicellular organism and accounts for 1260 open reading frames ORFs (28%) in the current E. coli genome" and "1161 ORFs included in iAF1260 have been experimentally verified." [DOI] - See supplement data in XLS and MOL format. See also [Cobra Tollbox]
MS profiling data from various (latest) metabolic profiling platforms can be found at the NSF 2010 website. This
includes data from GC-MS, LC-MS and infusion MS covering a large range of primary and secondary metabolites. The sets are very useful for comparison of the different metabolomics platforms. Also it shows the lack of unique identifiers.

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Occams's Razor in Books

Software for Flexible Bayesian Modeling and Markov Chain Sampling
MoFa - The Molecular Fragment Miner and MOSS for discriminative molecular substructure analysis
NIPS Database (try Razor) and the Feature Selection Challenge and the datasets for own tests.
www.larodan.se www.cayman.com www.lipomics.com - Lipid research
LIMSA, Lipidinspector, Lipid Profiler, FAAT - software for lipid analysis - updated LIST
isomer counting combinatorial explosion - (MOLGEN, CDK, Faulon, Meringer, Kerber, DENDRAL)
Deterministic isomer generator - or in CDK deluxe - MOLGEN online sometimes does not work.
CDK activity - Real-time open source activity stats of the open source Chemistry Development Kit
JChem forum - dynamic development and support forum for the cheminformatics toolkit
DataMining Software - a huge collection of commercial an free software
Academic licences from TRC now CDW-G
Creative Commons Licenses - for software and research results
Organic Synthesis and Houben-Weyl and Science of Synthesis - for reaction planning

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Last modified 2008-04-03 05:45 PM

Metabolomics Fiehn Lab

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