Automated NMR

SampleJet Automation using Bruker NEO 500 or Avance III 400 NMR Spectrometers

How it works: The SampleJet has a carousel that holds 96 NMR tubes in the outer ring. These are 7" NMR tubes (5 mm OD) with a special purple cap sold by Bruker. A robot arm with a "gripper" picks up the sample BY THE CAP and takes it over to the NMR magnet. The spinner (or "shuttle") is held in place at the top of the magnet bore and the gripper arm inserts the NMR sample tube into the spinner. The spinner has a "clamp" that is held open while the tube is inserted, and then closes to grip the tube tightly. The spinner (with sample) is then lowered into the magnet for analysis. Analysis is fully automated: Spinning the Sample, Automatic Tuning and Matching of the Probe (ATM), Automatic Shimming ("topshim"), Receiver Gain Adjust, Data Acquisition and Data Processing. Then the sample is ejected and the gripper arm removes it from the shuttle (which releases the clamp) and puts it back in its slot.

There are also five racks in the carousel containing up to 96 samples each in 4" NMR tubes (also 5 mm OD). So the total capacity of the SampleJet is 96 + (5 X 96) = 576 samples!

To submit a sample, follow the simple steps below:

1. Put your sample (with special cap) in one of the 96 holders in the carousel outer ring. Remember the holder number.

2. Log on to the instrument computer and select the holder number. Enter the following information:

     a. Sample Name (this is a folder name - no spaces, only A-Z, a-z, 0-9, underline and hyphen)
     b. Solvent

     c. Experiment Number (1,2,3,4, etc.)

     d. Experiment: Choose from the list, PROTON, C13, DEPT-90, DEPT-135, etc. You can add as many experiments as you want for the analysis of this sample.

Some longer experiments are "night" experiments, meaning that they will be deferred until 7:00 p.m. on weekdays to run in the "night queue".

3. Click on "Submit". Your request goes into the queue and will be run in the order of submission. LOG OUT: click on "Change User" and "Lock IconNMR".

4. Go back to your lab and get some work done! The SampleJet takes care of your NMR experiment.

5. When your experiment is done, the 1D data will be emailed to your registered email address, or posted on the web as a zip file (, where expno is the experiment number (1,2,3, etc.) and filename is the Sample Name. Alternatively, all of your data can be accessed through the web server ( UA internal network ).

6. Come back to the NMR room  and pick up your sample from the carousel.

7. Analyze your data using the MestReNova NMR software package. This software is available for free and can be installed on your desktop or laptop (Windows, Mac or Linux). With the NSF grant we purchased a permanent campus-wide site license for the software. Any time you are connected to the campus network (either here on campus or through VPN) you can download a license from our license site. This license lasts for 90 days and is renewed every time you start MestReNova while you are connected to the campus network.

Instructions for downloading MestReNova and the license, activating the license and using MestReNova are available in ( UA internal network, accessible through UAWifi or UA VPN ).