Experimental design, methods and equipment

LIMS, Data Management: OcimumSaraca - WatsonThermo -
Enterprise Content Mgt: SciSoft - LIMScompare - SLIMS -

Spectroscopy: light, wavefunction, NMR - Soc Appl Spectroscopy - FDM spectral databases - galactic spectra - chemicalconcepts - palmSpectrometer -
BDZDO/MCDSPD for CDspectra

NMR principles: Wilson Rzepa - Berndt & Duggan pulse seq - java display - elements - BioMagResBank NMR -
aminoacid properties - bruker - varian - jeol
NMR software: Aqua - jigsaw - CABM - morass - linuxnmr - procheck - grasp - FID audio - Lundberg links - Seneca NMR spectra > structure - Seneca - GIFA - acd nmr prediction - MORASS - CSEARCH-Wolfgang Robien - NIH Spin Trap DB - Gaussian to SHARC - Gaussian to SHARC - NMRpenpred -
NMR spectra db: aist - SHARC -
Mest Win95: qobrue home - qobrue ftp - ccl - uniovi - rediris -
SwaNMR Mac: qobrue home - qobrue - uniovi - rediris - ccl -

Crystalography Xtal in compchem

Mass Spec (MS): Mass Spec Software - Gasteiger - Gasteiger - nist - chemsw - kmurray - pyoung - nist 107,000 MSpecs -

Chromatography: Zorbax chromatograms - Photochemistry - Fluorescent sensors - chrompack - 1400 chromatograms & extractions (chrompack) - intralogix columns - Beckman -

Chromaticity: ncs - tn - siggraph - linocolor - tamu - ukans -

IR: csir - MolBank spectra - MolBank paper - kraemer - JChem Spec - ky - FTIR - RAMVIB (fortran) Raman interp - spectra pred from structure - acd - ftirsearch -

Supercritical SFE/SFC: comp chem & SFC - phasex - acs -

Plasmon Resonance: biacore -

Hyperactive Molec MIME structure markup (Rzepa)

Molec Recognition (Schneider)

CIIT Tox

aa & chem test

idea generation methods

http://www.visitweb.com/tan Laser Excitation Spectra
molecular animations, MPEG: diels2 - diels - exanims - exer3 - cyclohx - re_view3 - lul - brickmann - molcad - J Mol Modl - J Mol Modl - J Mol Modl -
molecular animations, other: hyperactive - hyperactive -

Experiment Design

multisimplex -

Design of Experiment (DOE) software: sixsigma - google - gossett - webDOE - insightfulSplus - minitab - rsdMatrex - SmatrixFusion - SAS-JMP - Statease - Statsoft - VSNgenstat -

Equipment: DOE surplus - anal consumer - sciquest -

Biophysics

Theoretical Biophysics: uiuc - Grubmueller/Muenchen -

Biophysical Soc

Sites: Dept Biophys harvard oxford mcgill tuwien fourier transform mathcad display

Physics

tutorials: virtualLab - IU - UColo - hypertextbook -

xxx gov physics - Am Inst Phys - NIST Math Software - heat transfer & fluid flow - lanl archive search - physics equations -

Math, Statistics, Simulation

Risk Perception differs from Statistics: wiki -
Risk: heartland - ucl - sscnet - gre - pitt -
DecisionOptimization: acro -
Tutorials: seeingstatistics - HyperStat - HyperStat - SeeingStats - ucla - Houseman - how to read science - medscape -
Least Squares Fitting: Xiang-Jun Lu - Rstat -
Multivariate: SIMCA - Unscrambler - murtagh -
Baysian: wiki -
Kohonen Network, Self Organizing Map (SOM): wiki - vias - kleiweg - hut - hav - gorr - Hanke -

StatSoftware: R - stats -

Clustering: Karypis -
BiscectingK: Fung - Savaresi - google -

Links: Pezzullo - optimax - Spinne - NIST list - scilab (win) download - KCI kinetics - algorithm lib - netlib - NIST StRD - NIST dataplot - OMatrix - Math Kernel (intel) - numerical recipes - numerical recipes - numerical recipes - "lookup...[number sequence]" - SAS stat - prophet - Simulation Control - Gnuplot - SIGMA - mandalay models - units conversions - math library - IMSL, Visual Numerics - kumo fortran - xtoys - fourier - Loeffler partial diff - J Nonlinear Sci - teachme - lapack lin alg - lapack lin alg - devinfo C - mpi C - nag fortran & C - petsc - diffpack - feat - vecfem - numpy - hinsen - simplexOptimization - modde - nanda - Wolfram Math Functions - Treemap stat visualiz - math equations - FitykPeakfitting -

Plotting: Qmol - PrestoPlot - Exhibit -

ChartDrawing: jOpenChart - dundas - gigasoft - graphicsserver - fx - grove -
Presentation Graphs: Oldfield - Paradi -

Mathematics Journals: Math Physics - Math Physics - SWJ Pure Math - JCombinatorics - J Differentials - NY J Math - Complexity Intl - J Approx Theory - BIT Surveys Math for Industry

Calculus: maxima -

Neural Network: PNL - emsl links - Stuttgart -

Periodic Systems:
CASTEP  (part of MSI's Cerius 2).- Uses GGA-DFT based molecular dynamics on a combination of plane waves and pseudopotentials. Optimizes atomic positions and cell parameters.
WIEN97 (P. Blaha, K. Schwarz & J. Luitz of the Technical University of Vienna) - Uses LSDA+GGA DFT in a full potential linearized augmented plane wave (FP-LAPW) basis. Can do optimizations.   $350 (academic).
VASP (Prof. Hafner, Technical University of Vienna) - Uses finite temperature ab initio molecular dynamics on projector augmented plane waves (PAW) or a combination of plane waves and ultrasoft pseudopotentials. Does analytyical (?) gradient geometry optimizations of atomic positions and cell parameters.
DMOL3 (MSI's Cerius 2) - Uses GGA-DFT on atom centered basis sets. A molecular DFT program that can also work with periodic boundary conditions. Is restricted to one k-point, Cannot optimize cell parameters.
CPMD (Prof. Parinello, Max Planck Institut, Stuttgart, Germany)
FHIMD98  (Prof. Scheffler, Fritz-Haber-Institut of the Max-Planck-Gesellschaft in Berlin) -  It is a DFT based MD code, using local or GGA functionals on a combination of plane waves and pseudopotentials. It optimizes atomic positions. Cost: $300 demo; FHIMD96 is free.

Calculators: science(win) - Martindale 15k calc -

Que: ANTS -

String Theory: pbs - pbs -

Data Modeling: Kintecus - kintecus - kintecus - AustinReview -

Predictive Models: salford -

Heatmap: Shneiderman - Treemapdoc -

© 2004-2008 Soaring Bear; your comments & corrections are welcome