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Purchase Description

Name of Item or Project Title:

JEOL USA, Inc., JNM-ECZL400S NMR Spectrometer system with Royal HFX NMR Probe, accessories, shipping, and installation (Brand-name or equal) (COVID-19 action)

Statement of Need and Purpose:

The Analytical Chemistry Core (ACC), within the Division of Preclinical Innovation (DPI) at the

National Center for Advancing Translational Sciences (NCATS) seeks to purchase a JEOL

USA, Inc., JNM-ECZL400S NMR Spectrometer system with Royal HFX NMR Probe, accessories, shipping and installation (Brand-name or equal) in order to advance NCATS identification and confirmation of organic molecules capabilities aimed at meeting the support and resource needs of the Antiviral Program for Pandemics (APP) and DPI.

Background Information and Objective:

The National Institutes of Health (NIH) is the nation’s leading medical research agency and the primary Federal agency whose mission is to seek fundamental knowledge about the nature and behavior of living systems and the application of that knowledge to enhance health, lengthen life, and reduce illness and disability, conducting, supporting, and making medical discoveries that improve people’s health and save lives.

NCATS is one of 27 Institutes and Centers at the NIH, and its mission is to catalyze the generation of innovative methods and technologies that will enhance the development, testing and implementation of diagnostics and therapeutics across a wide range of human diseases and conditions. The NCATS DPI plans, conducts, and uses both internal and contract resources to advance collaborative research projects across the preclinical phases of the translational science spectrum.

The NCATS DPI Analytical Chemistry Core (ACC) maintains a state-of-the-art laboratory whose mission is to support translational research throughout NCATS by providing analytical chemistry services involving the isolation, purification, identification, and analysis of various therapeutic modalities for targeted disease states.

Moreover, NCATS has become a key partner in the Antiviral Program for Pandemics (APP), a multi-agency initiative that includes National Institute of Allergy and Infectious Diseases (NIAID) and Biomedical Advanced Research and Development Authority (BARDA), to accelerate antiviral development through early discovery and preclinical development of safe and effective oral antivirals. The initial priority for the APP is to develop treatments for SARS-CoV-2 and other coronaviruses, with the program expanding to address other virus families with pandemic potential. NCATS will apply its proficiency in drug discovery and development and its cutting-edge technologies to fill critical needs of the APP, such as (i) target validation, (ii) high-throughput screening (HTS) for drug starting points, (iii) medicinal chemistry for lead optimization, and (iv) preclinical, investigational new drug (IND)-enabling development.

Nuclear magnetic resonance (NMR) spectroscopy is arguably the most powerful analytical tool a chemist has at their disposal for the identification and confirmation of organic molecules.

Medicinal chemists at DPI use the NMR instruments daily to collect compound data, as well as conduct more advanced NMR experiments overnight. Constant access to fully functioning NMR instruments is imperative to maintain productivity in the successful pursuit of the DPI mission.

Moreover, with chemical and pharmaceutical technologies continuing to evolve, NMR systems have improved and evolved to meet their needs. It is crucial that the medicinal chemists at DPI have access to the latest NMR technologies to streamline and simplify their analytical chemistry workflows. In this case, one of the ACC's NMR systems (NMR2) is approaching 15 years old, has components that are beginning to show substantial ware, and, consequently, is near end-of-life.

As such, the ACC seeks to replace NMR2 with a new NMR Spectrometer capable of simultaneously tuning to both fluorine (19F) and proton (1H) in a single high-frequency channel, effectively creating a three-channel NMR system with no additional hardware—this increases ACC’s NMR capabilities without increasing the total cost of the NMR system.

Moreover, the NMR software shall integrate with the CRAFT (Complete Reduction to

Amplitude-Frequency Table) data processing on top of the standard NMR operating and data processing procedures. CRAFT is a tool that automatically and efficiently performs quantitative and statistical analyses in NMR systems.

Thus, without acquisition of the JEOL USA, Inc., JNM-ECZL400S NMR Spectrometer system with Royal HFX NMR Probe, accessories, shipping, and installation (Brand-name or equal), the

ACC will be unable to advance NCATS capabilities aimed at meeting the support and resource needs of the APP and DPI.

Generic Name of Product:

400 MHz NMR spectrometer

Purchase Description:

For reference purposes, the 400 MHz NMR spectrometer that meets the need of this requirement is the JEOL USA, Inc., JNM-ECZL400S NMR system with Royal HFX NMR Probe, accessories, shipping, and installation, as follows:

Item Part Number Description Qty

1 JNM-ECZL400S 400 MHz, 9.4 T NMR Spectrometer 1

2 NM-04890SCMYWSD NMR Magnet, 9.4T, Shielded, 54mm, Year Hold 1

3 NM-04620SB-K5-4S Vibration Damping Table for 400 MHz Magnet, Pneumatic

4 NMR-WS-PC Workstation 16GB mem, 2TB Disk, 2GB graphics 1

5 - Color Laser Printer, 22 ppm or equivalent 1

6 NM-80008HFXS 400MHZ 5MM FG/RO HFX DIGITAL AUTO TUNE

PROBE

7 NM-04920HOU4JY SPINNER HOUSING 400JJYH 1

8 NM-71190AT-4S AUTO TUNING UNIT 1

9 NM-51740DW10-4S 10L N2 Dewar 1

10 NM-05210ASC100 Auto Sample Changer for 400, 100 Samples 1

11 NM-SCH5D 5MM SAMPLE HOLDER 8 SET 13

12 AI-Table NMR Workstation Table 1

13 - Shipping and Installation 1

14 - Training 1

The salient characteristics of the NMR spectrometer system include:

• 400 MHz, 9.4 T NMR Spectrometer o NMR Pulse Programmer

▪ Pulse programming language with support for eight-dimensional data collection

▪ Automatic high-speed pulse sequence decomposition to identify and exploit parallelism within a pulse sequence

▪ Master timing sequencer unit with 5 ns timing resolution

▪ Minimum event time 20 ns depending on event

▪ 2 GB pulse sequence / waveform memory for shaped rf control o Spectrometer RF Generation System

▪ Modular RF backplane with sequencer bus controlling 8 frequency sources

▪ Two full-band transmitter modules covering 5 to 1,300 MHz with up to

▪ 159 dB attenuation, the final output frequencies are filtered appropriately to match the NMR spectrometer operational frequencies.

▪ With direct digital synthesis (DDS) units of the intermediate frequency (IF) with:

• 0.001 Hz offset frequency resolution

• 0° to 360° phase shift with 0.005° phase resolution

• 0 to 100% RF shape amplitude with 0.01% resolution

▪ 0 dB to 79 dB Step Attenuator with 1 dB step

▪ User-defined pulse shapes (phase, frequency, amplitude) including predefined pulse shapes (sinc, gauss, seduce, eburp, iburp, uburp, shifted laminar)

▪ User-defined decoupler modulations including pre-defined modulations (Waltz, Waugh, Garp, MPF, Wurst)

▪ Homonuclear and heteronuclear decoupling modes o NMR RF Power and Field Gradient Amplifiers

▪ Linear, class AB 50-watt RF power amplifier for high-band (365 to 430 MHz)

▪ Linear, class AB 150-watt RF power amplifier for low-band (10 to 170 MHz)

▪ Z-axis pulsed field gradient amplifier delivering 10-ampere current.

o Magnet Console and Preamplifiers

▪ Low noise GaAs high sensitivity preamplifier for high-band and low noise wideband SiGe preamplifier low-band frequencies

▪ Active transmit/receive duplexer

▪ Liquid cryogenic level monitoring system for helium and nitrogen

▪ Includes relay switching for automatic 2H gradient shimming o Digital Receiver

▪ Wide-band high sensitivity Digital Quadrature Detection receiver with 16 bit 100 MHz ADC digital IF with 64 bit signal averaging and phase and frequency offset control providing sweep widths from 50 Hz to 10 MHz o Lock and Shim System

▪ Deuterium internal digital lock system with computer-controlled auto-lock functions

▪ Gradient shimming capability using shim set Z1 gradient or PFG Z gradient

▪ Room temperature matrix shim system (25 shims) and power supply.

▪ Matrix shim design minimizes orthogonal shim interactions o AIR/VT System

▪ Computer controlled air controller for sample loading and spinning

▪ Variable temperature controller, range -170° C to +250° C in 0.1° C steps.

▪ (The operational VT range varies with the probe.)

▪ The NMR system includes a heater for operation above ambient temperature.

▪ An optional 10-liter LN2 Dewar kit is required for operation below ambient temperature.

o Spectrometer power supply, chassis, and table

▪ Single phase 100 to 240 V AC, 50/60 Hz, 15A

▪ Includes worktable for computer and printer o Software

▪ Comprehensive Delta FT-NMR Software including 1, 2, 3-D data acquisition, processing, display, and plotting for Microsoft Windows™ or Apple macOS™ operating systems

▪ Customer site-wide license for Delta NMR software

▪ JEOL "Flex Automation" automated 'point and click' NMR operation software with automatic gradient shimming, user-defined automation and data presentation

▪ Macro programming language

▪ DOSY data analysis and presentation.

• NMR Magnet, 9.4T, Shielded, 54mm, Year Hold o Shielded superconducting magnet solenoid, cryostat and cryo-shims with room temperature bore diameter of 54 mm operating at 9.39T providing NMR observation of 1H at 400MHz.

o 400/54/JJ/YH Performance Specifications:

▪ Field Drift: ≤ 4 Hz/hr

▪ Radial 5 Gauss Line: 0.5 m (19.7 in)

▪ Minimum Ceiling Height: ≥ 2.84 m (112 in)

▪ Helium Hold Time: ≥ 365 days

▪ Nitrogen Hold Time: ≥ 14 days o Includes: Liquid cryogenic level sensors for helium and nitrogen, liquid nitrogen braided stainless steel fill hose, and liquid helium transfer tube.

• Vibration Damping Table for 400 MHz Magnet, Pneumatic o Pneumatic Anti-Vibration Table for 400 MHz Magnet o Effective for:

▪ Vertical Vibration greater than 2 Hz

▪ Horizontal Vibration greater than 2.2 Hz o Note Resonance Conditions:

▪ Vertical 1.3 Hz

▪ Horizontal 1.5 Hz

• Workstation o Complete spectrometer control and data processing through a computer that equals or exceeds the following specifications:

▪ 3.0 GHz (4.4 GHz Turbo) 6 Core CPU, 16 Gbyte RAM, 2 Tbyte disk drive,

▪ 2 Gbyte color graphics card, 24" color flat screen display,

▪ DVD+/-RW drive, alphanumeric keyboard, optical mouse, and

▪ Microsoft Windows 10 Pro 64-bit operating system

• Printer o Color Laser Printer, 22 ppm or equivalent

• 400MHZ 5MM FG/RO HFX DIGITAL AUTO TUNE PROBE

o 5 mm high sensitivity ROYAL HFX NMR probe o Provides 1H{19F}, 19F{1H}, 13C{1H,19F}, and X{1H,19F} experiments with switchable magnet idler coil tuning and no performance loss in standard 1H or 19F mode.

o Coils optimized for proton, fluorine, and multinuclear observation and decoupling o Digital auto-tune and match ready, Z-axis pulsed field gradient coil, 2H lock o Nuclei include: 1H, 19F, 31P to 15N, 39K, and 109Ag o Variable Temperature operation from -100° C to +150°C

• AUTO TUNING UNIT

o Provides for automatic tuning and matching of compatible NMR probes with optimal sensitivity and pulse widths

• 10L N2 Dewar o For low temperature NMR operation (Ambient to -150° C) o Includes: Non-Magnetic 10-liter liquid nitrogen Dewar, Dewar Adapter with heater and LN2 Dewar filling tool.

• Auto Sample Changer for 400, 100 Samples o 100-position Auto-Sample changer for 400 MHz NMR systems ADA compliant sample access for height and reach o Mounts on lower magnet flange

• 5MM SAMPLE HOLDER 8 SET

o 8 each per pack, 5 mm Spinners for Liquids Samples

• Training o Initial customer training performed by installation personnel.

o Three days of on-site training with an NMR applications chemist after instrument acceptance.

• Shipping and Installation at NCATS Site o In-place delivery, setup, installation, and performance of specifications done in the customer's laboratory o Set of NMR reference standards for NMR tests and calibration

• Warranty o One year all parts and labor warranty.

Quantity:

One (1) JEOL USA, Inc., JNM-ECZL400S NMR Spectrometer system with Royal HFX NMR

Probe, accessories, shipping, and installation (Brand-name or equal), as described in the

Purchase Description.

Delivery:

Delivery is required within six (6) months after receipt of order (ARO). Delivery shall be made to the below address with FOB Destination.

National Center for Advancing Translational Sciences (NCATS)

Building/Room numbers [To be specified at time of award]

9800 Medical Center Drive

Rockville, MD 20850

The installation and training shall be conducted on dates and times agreed upon by the vendor and the NCATS point of contact designated on the award.