Pharmacokinetics and Pharmacodynamics - Equipment

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HPLC System 1 (New Brunswick): Hitachi L-7100 quaternary multi-solvent delivery pump, Hitachi L-7200 autosampler, Hitachi L-7400 UV variable wavelength detector, Hitachi L-7480 programmable fluorescence detector, Hitachi L-7000 computing interphase connected to a Dell PC with Concert Chrom software.

HPLC System 2 (New Brunswick): Hitachi L-7100 solvent delivery pump, Hitachi L-7200 autosampler, Waters 474 programmable scanning fluorescence detector, Power Chrom hardware and software and Macintosh G3 for data storage and analysis.

HPLC System 3 (New Brunswick): Waters Alliance 2690 Separation Module, Waters 490 Programmable UV variable wavelength detector, Waters 490E Programmable UV multiwavelength detector, Waters 996 Photodiode Array detector, all interphased to Millennium 32 software.

LC/Mass Spectrometer (New Brunswick): ThermoElectron TSQ Quantum triple quad mass spectrometer equipped with an API electrospray ionization (ESI) source, a Finnigan Surveyor MS pump, a Finnigan Surveyor Autosampler, with Xcalibur data acquisition software (ThermoElectron, San Jose, CA, USA).

Circulating Tumor Cell Instrument (New Brunswick): A recent acquisition is the CellTracks System Immunicon from Veridex for measuring circulating tumor cells from the blood of breast, colorectal, and prostate cancer patients.

Spectrophotometer (New Brunswick): Beckman DU 640 spectrophotometer with sipper flow cell and enzyme kinetic software.

Thermo-Fisher Scientific LCQ Classic Ion Trap Mass Spectrometer (ITMS) (Piscataway): Includes atmospheric pressure chemical ionization (APCI) and electrospray interface (ESI) and MSn function interfaced to a Waters Alliance High Performance Liquid Chromatograph (HPLC).

Waters Alliance High Performance Liquid Chromatograph (HPLC) (Piscataway): with two additional photodetectors, a PDA Waters 996 UV/Vis photodiode array detector and a Waters 474 fluorescence flow cell detector.

Thermo Electron (Thermo-Fisher Scientific) LCQ Deca (Piscataway): with Thermo P4000 LC pump, autosampler and AS3000 UV/Vis detector; includes MS interface through ESI and has MSn capabilities.

Thermo Electron (Thermo-Fisher Scientific) Deca XP with Thermo Electron (Thermo-Fisher Scientific) Surveyor LC system (Piscataway): LC system includes an autosampler and Surveyor photodiode array UV/Vis detector; the Deca XP has both electrospray and nanospray ionization sources and MSn capabilities.

Thermo Electron (Thermo-Fisher Scientific) LTQ-32000 Linear Ion Trap with Surveyor HPLC High Performance Ion Max ESI Probe (Piscataway): with multiple scan modes including MSn (1-10), CRM Turboscan, Zoom Scan, UltraZoom Scan, Normalized Collision Energy, Data Dependent Scans, Ion Mapping, Neutral Ion Mapping, Parent Ion Mapping, User, Nth Order Triple Play, Data Dependent Zoom Map, Data Dependent Ion Tree, and Total Ion Map, Nth Order Neutral Loss Data.

Thermo Electron (Thermo-Fisher Scientific) LTQXL-28000 LTQ LINEAR ION TRAP XL Mass Spectrometer (Piscataway): with Acela UPLC and high performance Ion Max API source (ESI, APCI and combination Turboscan) with Zoom Scan, UltraZoom Scan, Normalized Collision Energy and Pulsed Q Collision Induced Dissociation (PQD) capabilities. It will be used primarily for the analytes requiring more sensitive detection methods and with faster chromatographic elution times by a factor of 5 to 10.

Varian 3400Cx Gas Chromatograph with a Varian Saturn 2000 MSn (ITMS) with Autosampler (Piscataway): Capable of running multiple MS experiments and data is linked to multiple MS libraries for unknown identification.

Varian CP3800 Gas Chromatograph with a Varian Saturn 2200 MSn (ITMS) (Piscataway): equipped with an autosampler and also has a Combi PAL solid phase micro extraction (SPME) autosampler system interface. The Combi PAL allows for both headspace and direct SPME sampling of liquid samples for GC/ITMS analysis of unknowns. It is also used in metabolomics assays to characterize semi-volatile organic analytes extracted from blood and urine.

Thermo Electron (Thermo-Fisher Scientific) PQ3 Inductively Coupled Plasma-Mass Spectrometers (ICPMS) (Piscataway): with CETAC autosampler and interfaced to an ion chromatograph for chemical speciation of elements such as mercury, arsenic and chromium.
Thermo Electron (Thermo-Fisher Scientific) X5 ICPMS with Autosampler (Piscataway): the X5 is a more sensitive instrument than the PQ3; this instrument is also used for differentiation of stable isotope labels in biological systems.

Dionex DX 600 and a Dionex DX 500 Ion Chromatography Systems (IC) (Piscataway): this system is capable of pumping very acid or very basic solutions. The interface into the ICPMS allows for differentiation of each chemical form of an analyte using the ICPMS as the chromatographic detector.

CEM MARS and CEM MARSX5 Microwave Sample Extraction Units (Piscataway): these units are used to carry out high pressure and high temperature extraction of solid tissue samples; closed Teflon vessels are used for the sample extraction of inorganic, organometallic and organic analytes; units can be sealed and pressurized up to 200 psi.

Software
Mass Frontier and ACD:
Mass Frontier is a comprehensive metabolomics package that uses spectral trees in conjunction with m/z and Retention Time. It includes a predictive metabolite software feature that lets the user electronically synthesize the potential metabolite as well as create a searchable user defined library for all of the previously collected metabolites. ACD software allows for conversion of data from one instrument to another and allows for the creation of true difference spectra.

MetWorks: MetWorks incorporates Mass Frontier in the processing of the data using spectral trees for component detection and predicted fragmentation for biomarker identification. MetWorks compliments Mass Frontier by allowing individual component detection within a complicated mass chromatogram by producing background subtracted spectrum from a control vs. treated experiment and creation of theoretical mass spectrum to be created based on known metabolic modifications to a targeted analyte. This theoretical mass spectrum can be used as a search tool to interrogate the actual mass spectrum to detect a match.

Sieve: Sieve software is designed to measure statistical differences between two different sample groups such as case vs. control or exposed vs. not exposed, as a means to identify candidate biomarkers.

Bioworks: Bioworks features the SEQUEST search algorithm package and allows identification and quantitation of proteins based on the peptide mass spectra. It also allows peptide mass fingerprinting using only experimental data; MS/MS ion search using unprocessed MS/MS data from one or more peptides; super-set sequence tag query capabilities and a probability-based scoring algorithm allows for prioritization and ranking the SEQUEST hits.

The PK/PD Shared Resource also contains standard equipment for PK and PD analyses: centrifuges (refrigerated and non refrigerated), analytical balances, ultralow deep-freezer –80ºC, refrigerators, computers, mircroscopes, a biosafety cell culture hood, CO2 incubator, electrophoresis apparatus, PCR Thermocycler, pH meter, gas chromatographs, shakers, etc.