SAIF, IIT Patna is equipped with three major instruments to perform molecular & crystal structure determination, separation, general detection & identification of chemicals of particular masses and detailed structural information in various molecular systems.

The details of the instruments are as follows:

InstrumentMake and Model of the instrument
Single Crystal X-Ray Diffractometer BRUKER, AXS D8 Quest System

( Impact HD UHR-TOF mass spectrometer coupled with Thermo

Scientific Dionex Ultimate 3000 Rapid Separation LC (RSLC) systems)


Impact HD
500 MHz NMR Spectrometer JEOL


Detail of Instrument Facilities:

1. High Resolution Mass Spectrometry (HRMS) with Liquid Chromatography system:

A. Ultra High Resolution Time of Flight (UHR-TOF) mass spectrometer

Make: Bruker, Germany

Model: Impact HD UHR-TOF mass spectrometer

Specification: Apollo II Electronspray Ionization source, high mass Quadrupole mass filter, CID collision cell, Novel ion cooler, orthogonal Pulsed ion extraction and UHR Time-of-Flight mass analyzer, Syringe pump for direct injection, Apollo II APCI II Source, Biotools 3.2 software, Direct probe option, N2 generator with integrated air compressor

B. High-performance liquid chromatography (HPLC):

Make: Thermo Scientific

Model: Thermo Scientific Dionex Ultimate 3000 Rapid Separation LC (RSLC) systems

Specification: HPG-3400RS –Binary rapid separation pump, Manual injection, TCC-3000 SD Thermostatted Column compartment, dad-3000RS Diode Array Detector optical system, 3D DAD software,

Working principle of HR-LCMS: Comprising two components, a liquid-phase separation system and a mass spectrometer, liquid chromatograph mass spectrometers (LC -MS instruments) couple sample fractionation and analysis. The separation can be accomplished via standard liquid chromatography, HPLC, UPLC, or even nano-LC. Any liquid-phase separation will do, so long as its output can be directed into the mass analyzer (for instance, via an electrospray ionization source). The mass spectrometer is similarly flexible, ranging from the simplest single quadrupole to a Fourier transform ion cyclotron resonance instrument. In a liquid chromatograph mass spectrometer the column flow is continuous, meaning the mass analyzer must be fast enough to thoroughly analyze one peak before the next one comes off the column.

Systematic Diagram of LC-MS

Applications: HR-LCMS is a powerful technique that has very high sensitivity and selectivity and so is useful in many applications. Its application is oriented towards the separation, general detection and potential identification of chemicals of particular masses in the presence of other chemicals (i.e., in complex mixtures), e.g., natural products from natural-products extracts, and pure substances from mixtures of chemical intermediates.

2. Single Crystal X-Ray Diffractometer

A. Single Crystal X-Ray Diffractometer( SC-XRD)

Instrument Details:                                                                                                   

Make: Bruker Germany


Specification: D8 QUEST,Horizontal Goniometer, Fixed Chi stage, Goniometer head manual, Photon 100 CMOS Detector, two pinhole collimator(0.3/17mrad, 0.6/17mrad), Ceramic Tube KFF  Mo-2K-90c, Head turned by 90⁰,Video microscope SCD, APEX2 w. SHELXTL S/W, Cryostream-700plus extended range low Temperature

Working principle:

X-ray diffraction is based on constructive interference of monochromatic X-rays and a crystalline sample. These X-rays are generated by a cathode ray tube, filtered to produce monochromatic radiation, collimated to concentrate, and directed toward the sample. The interaction of the incident rays with the sample produces constructive interference (and a diffracted ray) when conditions satisfy Bragg's Law (nλ=2d sinθ). This law relates the wavelength of electromagnetic radiation to the diffraction angle and the lattice spacing in a crystalline sample. These diffracted X-rays are then detected, processed and counted. By changing the geometry of the incident rays, the orientation of the centered crystal and the detector, all possible diffraction directions of the lattice should be attained.


Single-crystal X-ray Diffraction is a non-destructive analytical technique which provides detailed information about the internal lattice of crystalline substances, including unit cell dimensions, bond-lengths, bond-angles, and details of site-ordering. Directly related is single-crystal refinement, where the data generated from the X-ray analysis is interpreted and refined to obtain the crystal structure.

3. 500 MHz NMR Spectrometer

A. 500 MHz NMR Spectrometer

Instrument Details:

Make: JEOL

Model: ECZ500R/S1

Major Specifications: Jeol JNM-60090 R5S1 is a two channel spectrometer. The frequency range from 10 MHz to 535 MHz. Room Temperature Shim, High Band amplifier (1H/19F): 100 W and low band (or Broad) band amplifier: 300 W, Gradient strength: 30 G/Cm @ 10 A. Superconducting Magnet 500/54 JJWS with central field 11.74 Tesla. Auto Tuning Unit Z. 64 vials Auto sampler unit along with 64 spinners.

Solution State Probe:

Liquid probe (MM FG/ROHFX Auto tune Probe S): 5mm Broad band high sensitive (Royal HFX Probe) Probe Including Z gradient coil and compact automatic tuning and matching. VT- facility (covering the range -90˚ to 130˚C). And which is capable to detect the nuclei 1H, 19F and broad range from 31P to 15N, and low frequency range of 39K, 109Ag.

Solid State CP MAS Probe:

500 MHz 4 mm HXMAS4 Probe: 4 mm CPMAS sample rotors. VT- facility (covering the range 25˚ to 50˚C). Manual tuning and matching.

NMR Processing Software: Delta NMR Data Processing Software (V-5.3.1).

Application: NMR Spectroscopy is a powerful analytical technique, to elucidate the structure of small organic compounds and bio-macro molecules.

Instructions for internal users:

  1. Internal users of NMR facility are requested to submit their samples in good quality NMR tubes(Wilmad, Norell, Sigma-Aldrich etc)
  2. Minimum 600 µL of clear solution is required to record good spectra.
  3. Do not use dichromate solution for cleaning NMR tubes.
  4. The caps should be cleaned separately
  5. After cleaning, rinse it with Acetone/CCl4, keep it inverted for 2-3hrs and dry it in Air overnight.
  6. Label your samples clearly.
  7. Please do not submit samples in broken NMR tubes. If the tube breaks inside the probe, it may damage the probe .

Instructions for external users:

For Solution State

  1. Please check the solubility of your samples before submitting samples for recording solution state NMR
  2. Mention the deuterated solvent to be used for recording the NMR spectrum.
  3. Clearly mention the nucleus to be studied(1H, 13C, 29Si, 31P ,11B etc) and the type of measurement(1D, DEPT, 2D,etc)
  4. If you need, 2D measurement, clearly mention the type of measurement(COSY, NOESY, ROESY, HSQC, HMBC etc)
  5. For Variable Temperature (VT) measurement, please mention the temperature range. Check the BP/MP of the solvent before selecting the temperature for VT experiments
  6. If you are submitting your samples in NMR tubes, use only good quality NMR tubes(Wilmad, Norell, Sigma-Aldrich etc)
  7. Sample Requirements:

    For solution state

H: 5 -10 mg
13C, 2D etc: 20-30 mg

For solid state

Sample requirement is 40-50 mg

Status of the Instrument & Email Address of the contact person


Status Contact us
Single Crystal X-Ray Diffractometer



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(Impact HD UHR-TOF mass spectrometer, Thermo Scientific Dionex Ultimate 3000 Rapid Separation LC (RSLC) systems)

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500 MHz NMR Spectrometer Working