Ultra-High Pressure Liquid Chromatography Mass Spectrometer

: NB682050-26-017161 Title: Ultra-High Pressure Liquid Chromatography Quadrupole Time of Flight Mass Spectrometer Department of Commerce Advanced Acquisition Planning Entry Number: NA PURPOSE The purpose of this sources sought notice is to conduct market research and identify potential sources of commercial products/services that satisfy the Government’s anticipated needs.

BACKGROUND The Surface and Trace Chemical Analysis Group (STCAG) of the Materials Measurement Science Division (MMSD) of the Materials Measurement Laboratory (MML) has significant research efforts in the fields of analytical chemistry and mass spectrometry, targeting the forensic science, public health, and homeland security communities. These efforts revolve around the chemical , identification, and characterization of relevant compounds, including drugs, metabolites, and explosives. A major component of these efforts is the Rapid Drug Analysis and Research (RaDAR) program. The RaDAR program provides comprehensive, near real-time analysis of drug residues collected from public safety and public health entities across the U.S. Over the last 24 months the RaDAR program has grown significantly and to accommodate this growth there is a need to increase the qualitative testing capacity of the program. Existing testing is currently completed on two platforms – direct analysis in real time, time-of-flight mass spectrometry (DART-MS) and liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QTOF). We are looking to expand our LC-QTOF capacity as this platform requires less analyst time and around-the-clock analysis capabilities. To ensure all methods, spectral libraries, and data processing tools that have been previously developed can be directly translated to a new system, we are seeking to procure an LC-QTOF instrument that is identical to the one currently in use for testing in our laboratory. The system is a Bruker Elute ultra-high pressure liquid chromatography (UHPLC) coupled with a Bruker Compact quadrupole time of flight mass (QTOF) spectrometer. All necessary data analysis software and a computer needs to also be provided. This procurement is a brand name or equal to purchase a) Bruker Elute ultra-high pressure liquid chromatography (UHPLC) coupled with a Bruker Compact quadrupole time of flight mass (QTOF) spectrometry system or EQUAL that meets or exceeds the following salient

requirements: General

Requirements The system shall include a benchtop QTOF mass spectrometer and an UHPLC system. The system shall include a PC-based data system/instrument controller including operating system, instrument control/data acquisition/data analysis software, and monitor. The system shall include an electrospray ionization (ESI) source and have the ability to interface with a direct analysis in real time (DART) source or an atmospheric pressure photoionization (APPI) source. The benchtop system, including UHPLC and QTOF, shall weigh less than 600 pounds. The system shall fit on a standard laboratory bench (30 inches deep), with the inlet of the mass spectrometer facing outwards towards the operator. The system shall be no higher than 50 inches tall. System The ionization sources shall be able to be changed without breaking the vacuum of the mass spectrometer. The ESI probe shall be capable of liquid flow rates of 1 µL/min to 1 mL/min. The ESI source shall have a vacuum insulated probe and an active exhaust. The transfer ion optics shall be designed for high stability and ion transmission efficiency and shall include an ion funnel, stacked ring ion guide, or similar mechanism to provide efficient ion delivery to the mass analyzer. The QTOF system shall have a minimum mass range of m/z 20-4,000. The QTOF system shall have a resolving power of at least 30,000 full width half max (FWHM) that is independent of scan frequency or mass range and can be used in full scan or tandem (MS/MS) data acquisition. The instrument shall have a mass accuracy of 1 ppm root mean square (RMS) or better (with an internal standard), and 2 ppm RMS or better (with an external calibrant). The QTOF system shall have a temperature regulated flight tube to help maintain mass accuracy. The QTOF system shall be capable of isolation and fragmentation experiments including the following: The QTOF system shall have capability to temporarily exclude an ion while allowing acquisition of MS/MS spectra; increasing the selectivity of co-eluting compounds and enhancing the signal of a selected compound. The QTOF system shall have the ability to exclude

background ions on a list and include a list of precursor ions for MS/MS data acquisition. The QTOF system shall be capable of conducting MS/MS scans using a gradient or steps of collision energies within one scan event. The QTOF system must minimally be capable of conducting the following scans: full scan, MS/MS, data dependent MS/MS and data independent MS/MS. The QTOF system shall have a syringe pump to allow for automated infusion under data system control. The QTOF system shall be capable of detecting 1 pg Reserpine at signal-to-noise (S/N) 100:1 in full scan mode. The QTOF system shall be capable of acquisition rates of up to 50 Hz in both full scan and MS/MS modes. The system shall be equipped with a standard analytical ultra-high pressure liquid chromatography (UHPLC) consisting of a pump, autosampler, and column oven. The UHPLC shall be equipped with solvent degassing and be capable of handling flow rates of at least 2 mL/min. The UHPLC system shall be capable of mixing organic and aqueous mobile phases at any proportion. Manuals for the operation and maintenance of the system shall be included in electronic form. The system shall come with a compatible computer system (CPU, monitor, keyboard, mouse). Data System & Software Software shall enable feature finding, identification, and routines; statistical analyses of untargeted data; quantitation, calibration, and quality control routines. Software shall allow complete integration of the liquid chromatography system with the mass spectrometer. Ability to statistically compare samples, with by principal component analysis (PCA) analysis, partial least square analysis, hierarchical clustering, and T-test capabilities. Recursive sample analysis capabilities shall exist for comparison of multiple samples. The software shall allow the user to upload raw data files and detect peaks via a library search. The system shall have the ability to output all mass spectral data and all fragmentation conditions, automatically after each run in an open-source format. NIST is seeking information from sources that may be capable of providing an Ultra-High Pressure Liquid Chromatography Quadrupole Time of Flight Mass Spectrometer that will achieve the

objectives identified in this notice. The NAICS code is 334516-Analytical Laboratory Instrument Manufacturing, with a size standard of 1,000 employees. ANTICIPATED