Attachment 1- Statement of Requirement (Final).pdf

STATEMENT OF REQUIREMENTS

TITLE: Procurement of an Ultra-High Pressure Liquid Chromatography Quadrupole

Time of Flight Mass Spectrometer

LAB REQUESTING SERVICE: Material Measurement Laboratory, Surface and Trace

Chemical Analysis Group

I. BACKGROUND INFORMATION

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 classification, identification, and characterization of relevant compounds, including drugs, metabolites, and explosives. This also includes differentiation of isomeric and isobaric species and structural characterization of novel compounds. To enable these capabilities, MMSD requires a liquid chromatography quadrupole time of flight mass spectrometer (Bruker Elute UHPLC coupled with the Bruker Compact QTOF mass spectrometer, manufactured by Bruker).

Procuring such a system will allow us to classify, identify, and quantify novel drug compounds while also determining accurate mass, fragmentation pathways, and structural elucidation. This instrument will expand the current capabilities of divisions programs and the NIST Forensic

Science program.

II. SPECIFICATIONS

The Contractor shall provide one (1) complete ultra-high pressure liquid chromatography (UHPLC) quadrupole time of flight mass (QTOF) spectrometry system that meets or exceeds the following 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.

o 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:

o 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.

o 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.

o The QTOF system shall be capable of conducting MS/MS scans using a gradient or steps of collision energies within one scan event.

o 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 classification 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.

Warranty

• The Contractor shall provide, at a minimum, a one-year warranty for the entire system.

The warranty shall cover all parts, labor, travel, and shall include one preventative maintenance to ensure long-term performance and reliability of the instrument.

Replacement of defective parts shall be with parts approved for use by the Original

Equipment Manufacturer. The warranty shall commence upon formal acceptance by the government.

System Enhancements

The Contractor shall be responsible for contacting and notifying the COR of all software updates released no later than 60 calendar days after any such update is released.

If Contractor installation is necessary to ensure proper performance, prior to completion of the installation, the Contractor shall test the equipment, review the instrument’s performance, and take whatever steps necessary to ensure each instrument functions in accordance with the manufacturer’s specifications

Installation

The Contractor shall install the ultra-high pressure liquid chromatography quadrupole time of flight mass spectrometry system at the National Institute of Standards and Technology, 100

Bureau Dr., Building 217 / C104, Gaithersburg, Maryland 20899. Installation shall include, at a minimum, uncrating/unpacking of all equipment, set-up and hook-up of all equipment, start-up, demonstration of specifications, and removal of all trash. Instrument shall operate to manufacturer’s specifications upon installation. Installation shall take place during normal business hours, between 8:30 am and 5:00 pm Eastern Time, Monday through Friday except

Federal Holidays, and will be coordinated with the NIST Contracting Officer’s Representative

(COR). Installation is to occur within 10 days of receipt of instrument.

Training

The Contractor shall provide training for up to three (3) NIST personnel instructing them on proper use, troubleshooting and basic system maintenance. Training shall be provided at the National

Institute of Standards and Technology, 100 Bureau Dr., Building 217 / C104 Gaithersburg, Maryland 20899. Normal duty hours are Monday through Friday, 8:30 a.m. to 5:00 p.m. except for Federal holidays. Training shall be coordinated with the NIST Contracting Officer’s

Representative (COR) and shall occur within 10 days after installation of instrument.

III. DELIVERY

The contractor shall deliver the equipment, FOB Destination shipping terms. FOB Destination means: The contractor shall pack and mark the shipment in conformance with carrier requirements, deliver the shipment in good order and condition to the point of delivery specified in the purchase order, be responsible for any loss of and/or damage to the goods occurring before receipt and acceptance of the shipment by the consignee at the delivery point specified in the purchase order; and pay all charges to the specified point of delivery.

Delivery shall occur during normal business hours, between 8:30am and 5:00pm Eastern Time, Monday through Friday, except Federal Holidays and shall be made to:

Edward Sisco

National Institute of Standards and Technology

100 Bureau Dr.

Building 217 / C104

Gaithersburg, Maryland 20899-8371

IV. DELIVERABLES

Description Quantity Due Date

Delivery of system One (1) 60 calendar days after award

Operations and maintenance manual for instrument and all accessories One (1) 60 calendar days after award

Installation and Training One (1) Within 30 calendar days after delivery of instrument

V. ACCEPTANCE CRITERIA

Formal acceptance of the system will be given at the time the Contractor demonstrates that all performance specifications in this statement of requirement have been met.

VI. GENERAL INFORMATION

Safety: The Contractor employee shall be responsible for knowing and complying with NIST installation safety prevention regulations. Such regulations include, but are not limited to, general safety, fire prevention, and waste disposal.

Security: NIST is a restricted campus. An identification badge is required for access for entry into buildings and also is shown to the armed Security Police when entering the campus.

Identification Badges: Contractor employees shall comply with NIST identification and access requirements. Each Contractor employee shall wear a visible identification badge provided by the NIST Security Office.

Vehicle Registration: All Contractor employees must register their vehicles with the NIST

Security Office to gain access to the campus. A valid driver’s license, Government-furnished civilian ID, proof of insurance and current registration must be presented to the NIST Security

Office.