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Equipment

1. Equipment for sample preparation and handling

  • Heidolph Laborota 4000 Efficient HB digital Rotavapor

    The Laborota 4000 can be used for:
    – Solvent extraction from solvent mixtures based on different boiling points;
    – The concentration of solutions in order to create better conditions for product precipitation / crystallization.

    Main Characteristics:
    – 0-270 rpm
    – temperature range: 0-180C.

    Producer: Heidolf, Germany (2000)

  • Digesdahl

    Performs acid digestion of substances in order to bring metal ions in solution for measuring.

    Producer: HACH, United States (2000)

  • Double manifold system (using Ar as inert gas)

    The laboratory has a fumehood workstation equipped with Vacuum/inert gas manifold systems (Schlenk lines). The workstation is equipped with double stage vacuum pump (10-4mBar) outfitted with a manometer.

  • LOI (Dynisco Limiting Oxigen Index Chamber 340AJH0038)

    – LOI combustion chamber;
    – Flexible and easy to handle tester;
    – Ensures a uniform combustion;
    – Ensures accuracy in the preparation of carrier gas;
    – Is equipped with two high precision flowmeter ± 0.5{1be1dd839345587ab7ed3060efa8d37a6480c077a91edf38b994cc897fce66a2} and two gas gauges (0-100 psi);
    – Is equipped with a combustion chamber filled with glass beads that ensure an advanced gas dispersion;
    – It has a rigid sample fixture.

    Producer: Dynisco, USA (2008)

  • Sunray 400 SM UV lamp

    The SunRay 400 SM is a compact, high-power UV flood curing system. All system components are integrated into a small lamp head which can be easily mounted anywhere, with virtually no cabling or remote power boxes required.

    – Lamp Power: 400W
    – Irradiance @ 3″: 115 mW/cm2 UVA, typical
    – Curing Area: 8″ x 6″

    Producer: Uvitron International, Inc., USA, (2013)

  • MAS-II Microwave Synthesis Workstation

    MAS-II is an enhanced microwave synthesis reaction workstation made for various reaction conditions. Unique patented Two Channel Temperature Monitor system is designed for large scale reaction states such as liquid, solid and liquid-solid mixture. Advanced microwave power auto-adjust function based on reaction temperature would generate non-pulse continuous microwave power for maximum microwave effect under specific reaction condition. Mechanical and magnetic stirring devices are transferable, stirring speed is visible and adjustable. TFT color LCD screen is monitoring the whole process of reaction (Patented) . The intake of inert gases has been equiped.

    – microwave power dynamic adjustment range 0 – 1000 W;
    – maximum power can be set in 10 ranges, increment 100W;
    – temperature range up to 250C in standard configuration, precision 1 degree;
    – transferable mechanical and magnetic stirring devices are, stirring speed is visible and adjustable;
    – 30 preset reaction methods, with 5 adjustable parameters like: time, temperature, step, microwave power, stirring speed and so on;
    – dual screen display for reaction data and accumulating temperature, TFT color LCD for monitoring and recording (through connecting to VCR) the whole reaction process.

    Producer: Sineo Microwave, People’s Republic of China (2014)

  • Glove box EQ-VGB-2Y

    – Controlled atmosphere, Nitrogen or Argon;
    – Humidity sensor;
    – Glove Box Construction:Polycarbonate;
    – Glove Box Type: Benchtop;
    – Depth: 1150 mm;
    – Height: 500 mm;
    – Width: 500 mm;
    – Pressure control range: 101~95Kpa.

    Producer: MTI Corporation, USA (2011)

  • Supercritical CO2 drying installation

    Technical characteristics of the dryer:
    1. autoclave capacity 50 cc;
    2. autoclave dimensions: inner diameter: 45 mm; depth: 32mm;
    3. maximum pressure 125 bar;
    The installation is equipped with filters for filtering the CO2; automatic working parameters (P, T) measurement; PC data acquisition by a software for graphical display and archiving.

    Brief description of the drying process:
    1. Cooling the autoclave
    2. Filling with liquid CO2
    3. Purging
    4. Heating
    5. Decompression

    Producer: SC POPSOFT SRL, Cluj Napoca, Romania (2008)

  • VCX 750 series – 750 Watt Ultrasonic Processor

    – output power: 750 W;
    – frequency:20 kHz;
    – energy and power display
    – timer;
    – pulse length setting;
    – automatic frequency control;
    – amplitude compensation;
    – probe caracteristics:
    – tip diameter: 1⁄2″ (13 mm);
    – processing capability : 10 ml to 250 ml;
    – lenngth: 5^3⁄8″ (136mm);
    – weight :3⁄4lb. (340g)
    – titanium alloy TI-6AL-4V.

    Producer: Sonics& Materials, United States (2007)

  • Talassi MA 902022 chemical fume hood

    The Talassi MA 902022 chemical fume hood was studied to provide for the highest possible operator protection during the potentially dangerous material processing. The hood is fitted with a double back wall for aspiration. An upper air inlet and an air inlet on the top provide for a rapid gas removal. The hood is fitted with a safety burst-proof system. Fitted with a safety block to be used in case cables breaks and door limit switch at 50 cm. The aspiration group consists of a tight motor IP55CE with a scroll and impellers in polypropylene sized according to the regulations in force.
    Main Characteristics
    – activated carbon filters;
    – aspiration group with a IP55CE motor, sized according to the regulations in force;
    – 2 Schuko sockets;
    – interior lamp lighting;
    – electric switchboard;
    – antivibration device;
    – metal cabinet with 2 doors and storage racks with working height of 90 cm;
    – width: 1265mm;
    – depth: 800mm.

    Producer:Talassi, Italy (2008)

2. Measuring equipment

  • Differential Scanning Calorimeter TA Instruments DSC-25

    Specification
    Baseline Flatness (-50 to 300°C) ≤100 μW
    Baseline Repeatability (-50 to 300°C) Temperature Range: -180°C to 725°C
    Temp Accuracy: ±0.1°C
    Temp Precision: ±0.01°C
    Enthalpy Precision: ±0.1%

  • Polarized Optical Microscope OLYMPUS BX53M

    with CCD colour camera UC90 equipped with Linkam Heating and Freezing stage with digital controller and water recirculation bath.

  • Cary 60 Spectrophotometer

    Accessories:
    – Cell Holder Single Peltier Thermostatted (G6870A)
    – 7910030300 – Quartz Fibre Optic Dip Probe Fixed pathlength probe Quartz probe, fixed 10 mm path length (recommended for highly corrosive samples). 73 cm 12.7/70 Ambient Agilent

  • Oriel Tunable Light Source System TLS 260 Series with 300 W Xe Lamp and 250 W Hg Lamp

    The Tunable Light Source (TLS) family of products from Oriel® Instruments is tailor-made for users who want the flexibility of a modular design and the simplicity of an integrated system. All models are assembled, aligned, and fully characterized prior to shipment. The wide tuning range makes the TLS useful for a variety of applications. Finally, a pre-aligned and pre-assembled, versatile light source that requires no set-up!
    • Tunable 250-1800 nm light output with up to 0.7 nm resolution
    • System comes pre-assembled to base plate with the optics pre-aligned
    • Plug and play with TracQ Basic Control and Data Acquisition software included
    • Includes OPS power supply with light intensity control feature
    • Interchangeable fixed slits for improved repeatability and accuracy
    • Interchangeable output flange for compatibility with a wide variety of Newport products

  • Benchtop pH-meter Mettler Toledo FiveEasyPlus™ equipped with LE422 electrode

    Micro pH electrode with gel electrolyte filling, specially designed for measuring in small or narrow neck vessels or test tubes.

    Special features
    • Shaft diameter of 4.3 mm
    • Low maintenance

  • Conductivity Benchtop Meter Mettler Toledo FiveEasyPlus™

    equipped with LE740 (0.01 – 500 uS) and LE703 (0.01-200 mS) electrodes.

  • Sartorius® – LE225D – Analytical Balance

    • Innovative all-glass draft shield, with smooth-action doors that open extremely wide; ideally designed for thorough cleaning (removable weighing chamber base plate) and amply sized weighing chamber
    • Excellent, high-contrast, easy-to-read display, with especially large digits (16.5 mm)
    • Built-in, motorized calibration weight. For the highest weighing accuracy at the touch of a key
    • isoCAL calibration and adjustment function. Through regular, fully automatic calibration, this function ensures that the balance’s high level of accuracy remains constant
    • Monolithic weigh cell technology – rugged, precise, reliable – year after year
    • Four digital filter levels allow the balance to be optimally adapted to the particular ambient conditions at the place of installation
    • Very easy to operate; all keys feature positive click action; 2 large tare keys; clear and logically arranged keypad
    • RS-232 serial interface port
    • ISO/GLP-compliant logging of calibration, adjustment and weighing data using an optional data printer or a PC
    • Large weighing pan. For more convenience during analytical weighing
    • Built-in application programs: counting, weighing in %, net-total formulation; animal weighing; mass unit conversion by toggling between 2 units

  • JASCO UV-visible spectrometer, V-650 model UV/VIS

    – Wavelenght range: 190-900 nm
    – PC software
    – Peltier support with water cooler, magnetic stirring, temperature field: 0-100°C (10 mm)
    – Integrator Sphere 60 mm, with BaS
    – PMT detector;
    – λ: 220-850 nm

    Producer: Jasco, Japan (2008)

  • Jasco FT/IR-4200 Spectofotometer

    The FT/IR-4200 can be used for the measurement of both solid and gaseous samples.

    – Measurement range: 7.800÷350 cm-1
    – Interferometer: Michelson 45°, digital control (DSP),
    – Light source: ceramics of high intensity (standard), halogen lamp (optional),
    – Detector: DLATGS (temperature regulator)
    – Accessories:
    – ATR (MIRacle) and ATR (HATR) mono or multi-reflexion. MIRacle ATR – high performance FTIR sampling tool for solid, liquid, or polymer samples

    Producer: Jasco, Japan (2007)

  • Bruker Daltonik Mass Spectrometer Esquire 6000

    – Ion source (ESI)
    – Spectral Range 50-3000 m/z
    – Positive or negative mode
    – High vacuum (10-5 mbar)

    Accessories:
    – nitogen generator;
    – vacuum system.

    Producer: Bruker Daltonik, Germany (2008)

  • PGSTAT 302N, PC controlled potentiostat with electrochemical impedance module

    Potentiostat/Galvanostat module specifications:
    – max. output current: ±2 A
    – max. output voltage: ±30 V
    – response time – potentiostat bandwidth (3dB) 1 MHz
    – work mode potentiostat / galvanostat

    Operational current integrator module specifications:
    – 16-bit data acquisition
    – potential range ± 10 V
    – compliance voltage 30 V
    – impedance input to the electrometer> 1Tohm
    – scanning speed of 250 V/s (10kV/s with SCANGEN)
    – potential accuracy ± 0.2{1be1dd839345587ab7ed3060efa8d37a6480c077a91edf38b994cc897fce66a2} or ± 2 mV
    – applied potential resolution 150μV
    – measured potential resolution 30 μV at 10 V
    – minimum and maximum measurement range from 10 nA up to 1 A
    – current sensitivity domains 9
    – applied current accuracy ± 0.03{1be1dd839345587ab7ed3060efa8d37a6480c077a91edf38b994cc897fce66a2}
    – measured current resolution ± 0.0003{1be1dd839345587ab7ed3060efa8d37a6480c077a91edf38b994cc897fce66a2}
    – maximum resolution 0.3 fA on the 100 pA scale
    – iR compensation on current interruption
    – dynamic positive reaction (optional)
    – USB PC interface
    – EQCM DA interface

    Accessories:
    – EIS module FRA2
    – Corrosion cell Dcorr cell
    – 2 Swagelok cells, Ag/Ag Cl, graphite and Pt electrodes

    Producer: EcoChemie, The Netherlands (2007)

  • pH-METER, MODEL 330I

    Very robust and waterproof battery-operated pH/mV meter with built-in datalogger, real-time clock, GLP-supporting functions, display for calibration switchable between pH and mV. MultiCal® automatic calibration with buffer recognition, automatic temperature compensation.

    – pH range 1-14

    Producer: Wissenschaftlich – Technische Werkstatten GmbH, Germany (2007)

  • Gw Instek GDM-8145 digital multimeter (2 pcs.)

    – Measuring Function : AC/ DC Voltage, AC/DC Current, Resistance and Diode Test;
    – Large 0.5″ Red LED Display;
    – High Resolution 10μV, 10nA and 10mΩ;
    – All Range with Protection Circuit;
    – 0.03{1be1dd839345587ab7ed3060efa8d37a6480c077a91edf38b994cc897fce66a2} DCV Accuracy;
    – Auto Zero Circuit;
    – 20A High Current Range;
    – 1000V High Voltage Range;
    – AC or AC + DC True R.M.S.;

    Producer: Good Will Instrument Co., Ltd., Taiwan (2008)

  • Oakton CON 510 Benchtop Conductivity Meter

    The pH/CON 510 Benchtop five parameter meter reads pH, mV, conductivity, TDS and temperature.

    Measures: pH, mV, Conductivity, TDS, °C, °F;
    – pHRange: -2.00 to 16.00 pH;
    – pHResolution: 0.01 pH;
    – pHAccuracy: ±0.01 pH;
    – pHCalibration: up to 5 points;
    – mVRange – 600 to +600 mV;
    – mVResolution 0.1 mV from ±199.9 mV; 1 mV beyond;
    – mVAccuracy ±0.2 mV from ±199.9 mV; ±2 mV beyond;
    – ConductivityRange:
    0 to 19.99 µS
    0 to 199.9 µS
    0 to 1999 µS
    0 to 19.99 mS
    0 to 199.9 mS
    – ConductivityResolution: 0.01 µS, 0.1µS, 1 µS, 0.01 mS, 0.1 mS;
    – ConductivityAccuracy: ±1{1be1dd839345587ab7ed3060efa8d37a6480c077a91edf38b994cc897fce66a2} full scale;
    – ConductivityCalibration: one point per range (up to 5);
    – TDSRange: 0 to 9.99 ppm, 10.0 to 99.9 ppm, 100 to 999 ppm, 1.00 to 9.99 ppt, 10.0 to 199.9 ppt;
    – TDSResolution: 0.01 ppm, 0.1 ppm, 1 ppm, 0.01 ppt, 0.1 ppt;
    – TDSAccuracy: ±1{1be1dd839345587ab7ed3060efa8d37a6480c077a91edf38b994cc897fce66a2} full scale;
    – TDSCalibration: one point per range (up to 5);
    – TemperatureRange: 0 to 100{1be1dd839345587ab7ed3060efa8d37a6480c077a91edf38b994cc897fce66a2}deg;C / 32 to 212°F;
    – TemperatureResolution: 0.1°C or °F
    – TemperatureAccuracy: ±0.5°C or °F;
    – TemperatureCalibration: offset up to ±5°C or °F.

    Producer: Oakton, USA (2008)

  • Elcometer 456 Coating Thickness Gauge with incorporated probe

    The Elcometer 456 Coating Thickness Gauge with incorporated probe provides accurate measurements on smooth, rough, thin and curved surfaces. The measurements are repeatable & reproducible, not biased by temperature and have an increased reading resolution on thin surfaces.

    – Thickness range: up to 30 mm (1200 mils);
    – Accuracy: ±1{1be1dd839345587ab7ed3060efa8d37a6480c077a91edf38b994cc897fce66a2} full scale;
    – Work temperature: -10 to 50°C.

    Producer: Elcometer Inc., USA (2012)

  • TGA/SDTA 851-LF Mettler-Toledo

    Thermogravimetric analysis cell TGA/SDTA 851-LF

    – Controlled atmosphere;
    – Temperature field: 20-1100°C;
    – MT5 balance: max 5g;
    – Sensibility: 1 micro g;

    Producer: Mettler-Toledo GmbH, Germany (2005)

  • DSC 823e Differential Scanning Calorimeter

    – Temperature range: room temperature to 700°C;
    – Temperatrure accuracy: + 0.2°C;
    – Temperatrure reproductibility: + 0.1°C;
    – Heating rate: 0…100°C, in increments of min. 0.01°C;
    – Cooling rate: Max. 25°C( with intracooler);
    – Measuring range: + 200 mW;
    – Digital recording: 16 million points ;
    – Resolution: 0,04 µW.

    Available accessories:
    – Protective gas rotameter (nitrogen);
    – Reaction gas injection device;
    – Nitrogen and air cylinders;
    – Analytical balance for preliminary sample weingh.

    Producer: Mettler-Toledo GmbH, Germany (2005)

  • Perkin Elmer LS55 luminescence spectrometer

    Our Perkin Elmer LS 55 luminescence spectrometer is configured with software and accessories for a wide range of applications. It incorporates a 8.3 watt pulsed xenon source for measurements of fluorescence and phosphorescence quenching times.

    Producer: Perkin Elmer, United States (2006)

  • GBC – Sens AA Atomic Absorption Spectrometer

    – Automated wavelength, flame and slit control;
    – Deuterium lamp;
    – Measurable metal ion concentrations: Cu, Ni, Cr, Fe, Zn, Mn, Pb, Co, Ca, Mg, Na, K from complexes, plastics, vegetal mass, alloys, fats and salts.

    Available accessories:
    acetylene cylinder, analytical balance for sample weighing.

    Producer: GBS Scientific Equipment PTY Ltd, Australia

  • NOVA 1200 Quantachrome

    Surface Area Analyzer
    – Uses nitrogen 77.350K; – Quantachrome NovaWin2 software for data acquisition;
    – Measured surface area domain : 0.01 to 1000m2/gm;
    – Two ports for degassing, one port for analyzing;
    – The device is connected to a PC;
    – The analysis are made automatically;
    – Is based on a volumetric method;
    – It has the capacity to work with different gases.

    Producer: Perkin Elmer, United States

  • Accessories for the determination of molar masses from polymers by gel permeation chromatography

    Complete chromatography data station ChromNav Control JASCO HPLC modules and 4-channel data collection module for each HPLC system with the following functions: handling three-dimensional data from the string of diode detectors JASCO MD2010/2015/2018; data collection from any chromatography detector’s analog output and complete chromatographic data processing. JASCO UV, FP, CD, RI, ORD, ELSD detector control, collection and processing of spectra from the JASCO UV, FP and CD detectors. In the basic version the control system is capable to handle up to four detectors.

    Available accessories:
    – ChromNAV GPC, software option to calculate molecular weight and molecular weight distribution.
    – P-ROM Upgrade for 4 modules Jasco HPLC to work with ChromNav.
    – 00H-0644-K0 Phenomenex Phenogel 10u 10E3A HPLC Column 300 x 7.8 mm
    – 03B-2090-K0 Phenomenex Phenogel 10u Guard Guard Column 50 x 7.8 mm

    Producer: Jasco, Japan

  • Cecil Aquarius CE 7200 Double Beam Spectrophotometer

    Double beam spectrophotometer, for high accuracy and stability determinations.

    – wavelength range from 190 to 900 nm;
    – monochromator: modified Czerny-Turner;
    – detector: two silicon diodes;
    – auto-test and calibration: automated, at startup;
    – wavelength display: digital display;
    – optical bandwidth: – photometric accuracy: ± 0.004A @ 1A;
    – scanning speed: 1-4000 nm/min;
    – memory: 30 methods;
    – kinetic measurements: charts, reprocessing data for a vat or vats up to 6;
    – spectra superposition: up to 8 spectra;
    – wavelength preset: up to 10;
    – storing the last 8 spectra.

    Available accessories:
    – Control software and data processing for UV-VIS spectrophotometers.

    Producer: Cecil Instruments Limited, England (2004)

  • Agilent SXZ3-1198 FTIR Cary 630 Spectrometer

    The Agilent Cary 630 FTIR spectrometer is intuitive, and reliable, providing superior quantitative and qualitative information for routine analysis of liquids. With a wide range of sample interfaces and high performing optics, the compact Agilent Cary 630 FTIR gives us accurate results – fast.

    – Spectral range (optical KBr): 7000-350 cm-1;
    – Resolution: – Optics: desiccated, the beam divisor made of KBr, KBr windows;
    – Interferometer: Michelson permanently aligned with 45° incidence (shock, vibration and movement proof);
    – Accuracy wave number: 0.05 cm -1 measured according to NIST 1921;
    – Repeatability wave number: 0.005 cm -1 measured according to NIST 1921.
    – Transmission mode: for quantitative analysis, identification, confirmation, spectra libraries searches.
    The Microlab software package allows the following:
    – Quantitative analysis based on Beer law;
    – Quantitative analysis based on PLS chemometric calculation, PCA, PCR;
    – Qualitative analysis for identifying unknown compounds by searching spectra libraries;
    – Creating own spectra libraries;
    – Advanced mathematical spectra processing;
    – Spectra library for a minimum of 10,000 compounds.

    Producer: Agilent Technologies, United States (2015)

  • Cary 60 Spectrophotometer

    The Agilent Cary 60 UV-Vis spectrophotometer is efficient, accurate and flexible, and is designed to meet both current and future measurement needs. The proven, robust design of the Cary 60 comprises a double beam, Czerny-Turner monochromator, 190–1100 nm wavelength range, 1.5 nm fixed spectral bandwidth, full spectrum Xenon pulse lamp single source with exceptionally long life, dual silicon diode detectors, quartz overcoated optics, scan rates up to 24,000 nm/min, 80 data points/sec maximum measurement rate, non-measurement phase stepping wavelength drive, room light immunity, central control by PC.

    – Intense beam of light, less than 1.5 mm x 1.0 mm;
    – Excellent optical performance and photometric accuracy and linearity;
    – Extremely fast data acquisition – scan speed of up to 24,000 nm / min, scanning the wavelength range of 190-1100 nm in less than 3 seconds;
    – Realization of real-time kinetic studies;
    – Possibility of including accessories: temperature water bath, Stoppet flow analysis system, vats in the ul range (below 4 ul), system for solid samples;
    – Software designed for real samples – can be adapted to suit the needs of analytical QA / QC and for Research.

    Producer: Agilent Technologies, United States (2015)

  • Equipment for catalytic activity testing and kinetics of gas-solid heterogeneous reactions

    Equipment for catalytic activity testing in reactant pulse technique /continuous flow reaction technique composed of:
    – stainless steel micro reactors (int. diameter = 7-10mm), heating with electric ovens, catalyst weight=0.1-1g, temperature = 20-600C;
    – 4 flow controller loops with computer programming;
    – 3 temperature controller loops in micro reactors with computer programming;
    – 2 gas chromatographs GCHF-18.3 with TCD, 1 gas chromatograph HP 5890 with FID.

    Micro pilot equipment for catalytic activity testing in continuous regime with:
    – measurement system and automatic adjustment of three independent reactant flows;
    – 2 integral stainless steel reactors immerse in bath of molten salts, catalyst weight =5-50 g, temperature 20-500C, with possibility to function in parallel or series; – separation system for reaction products by absorption and condensation;

    Producer: Designed and built at the Institute of Chemistry Timisoara, designed by dr. eng. Sasca Viorel Zoltan

3. Computers and software licenses

    • IBM High-Performance Computer

      IBM High-Performance Computer, consisting of 4 machines, each equipped with two Intel Xeon X5570 processors, 16GB of RAM and 2 x hard drives configured in RAID 0 system.
      Producer: IBM, United States (2010)

    • GAUSSIAN 09 software

      (unlimited license) – predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. (www.gaussian.com)

      Producer: Gaussian, Inc., United States

    • GAUSS view software

      (unlimited license) – the most advanced and powerful graphical interface available for the Gaussian software.

      Producer: Gaussian, Inc., United States

    • SCHRODINGER software

      (comercial license for academics)- provides general molecular modeling programs, a comprehensive suite of drug design software, a suite for materials research as well as fully supported by state-of-the-art visualization and workflow automation tools (www.schrodinger.com).
      Detailed SCHRODINGER suites:
      i)small molecule drug discovery suite: wide range of virtual screening options; advanced computations to estimate binding affinity and to rank-order compounds; analyses to predict, prepare, refine, and characterize target structure and binding modes; complete set of utilities to prepare, analyze, and filter ligand structures and to create and design ligand libraries;
      ii)biologistic suite:comprehensive protein modeling; advanced features for protein engineering; antibody modeling; protein-protein docking; advanced simulations;
      iii)material science suite: tools to facilitate all steps in a chemical simulation project; from structure generation and model creation, through simulation and property prediction, to data analysis anddecision making, etc.;
      iiii)discovery informatics suite: comprehensive set of tools for data visualization, analysis, compound registration, and collaboration.

      Producer: Schrödinger, Inc., United States

    • PYMOL software

      (comercial license for academics) -the high-performance 3D molecular visalization tool for communicating structural results (http://www.schrodinger.com/pymol/)

      Producer: Schrödinger, Inc., United States

    • DRAGON Pro software

      The most used application for computation of molecular descriptors. Dragon calculates 5,270 molecular descriptors, covering most of the various theoretical approaches.Type of descriptors: constitutional, topological, 2D-autocorrelations, geometrical, WHIM, GETAWAY, RDF, functional groups, properties, 2D binary and 2D frequency fingerprints, etc. (https://chm.kode-solutions.net/products_dragon.php)

      Producer: Kode Chemoinformatics, a department of Kode srl., Italy

    • MobyDigs software

      MobyDigs is a software for the calculation of regression models using genetic algorithms for variable selection to obtain an optimal subset of predictive models.

      Producer: TALETE srl (the Milano Chemometrics and QSAR Research Group), Italy

    • STATISTICA software

      Provides the most comprehensive array of data analysis, data management, data visualization, and data mining procedures. Its techniques include the widest selection of predictive modeling, clustering, classification, and exploratory techniques in one software platform.(http://www.statsoft.com/Products/STATISTICA-Features/)

      Producer: StatSoft, part of Dell Software, United States

    • Other chemistry and statistics software licenses

      – ChemOffice 2008
      – HyperChem 7.52
      – SIMCA P+ 12

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