UChicago researchers: Please feel free to copy/paste the following text into your manuscripts.

Instruments (with default probes)

Searle:

400-1: Data were acquired on a fully automatic 400 MHz Bruker Avance-III-HD nanobay spectrometer equipped with a BBFO SmartProbe and a 60-sample SampleCasePlus autosampler using Topspin 3.6.5.

500-1: Data were acquired on a 500 MHz Bruker Avance-III spectrometer equipped with a BBFO SmartProbe and a 24-sample SampleCase autosampler using Topspin 3.6.5.

500-2: Data were acquired on a 500 MHz Bruker Avance-III-HD spectrometer equipped with a cryogenic BBO Prodigy probe (low-F background) and a 60-sample SampleCasePlus autosampler using Topspin 3.6.5.

600-1: Data were acquired on a 600 MHz Bruker Avance Neo spectrometer equipped with a cryogenic BBO Prodigy probe (low-F background) and a 24-sample SampleCase autosampler using Topspin 4.4.1. We are grateful to the Trivedi Foundation for supporting the purchase of the 600 Mhz Prodigy probe.

GCIS:

400-2: Data were acquired on a fully automatic 400 MHz Bruker Avance-III-HD nanobay spectrometer equipped with a BBFO iProbe and a 60-sample SampleCasePlus autosampler using Topspin 3.6.5.

500-3 (liquids): Data were acquired on a 500 MHz Bruker Neo spectrometer equipped with a BBFO iProbe (low-F background) and a 24-sample SampleCase autosampler using Topspin 4.4.1.

500-3 (solids): Data were acquired on a 500 MHz Bruker Neo spectrometer equipped with a 3.2mm BBO MAS iProbe using Topspin 4.4.1.

SEARLE COMBINATION: Data were acquired on a combination of four spectrometers: a fully automatic 400 MHz Bruker Avance-III-HD nanobay spectrometer equipped with a BBFO SmartProbe and a 60-sample SampleCasePlus autosampler using Topspin 3.6.5, a 500 MHz Bruker Avance-III spectrometer equipped with a BBFO SmartProbe and a 24-sample SampleCase autosampler using Topspin 3.6.5, a 500 MHz Bruker Avance-III-HD spectrometer equipped with a cryogenic BBO Prodigy probe (low-F background) and a 60-sample SampleCasePlus autosampler using Topspin 3.6.5, and a 600 MHz Bruker Avance Neo spectrometer equipped with a cryogenic BBO Prodigy probe (low-F background) and a 24-sample SampleCase autosampler using Topspin 4.4.1. We are grateful to the Trivedi Foundation for supporting the purchase of the 600 MHz Prodigy probe.

GCIS COMBINATION (liquids only): Data were acquired on a combination of two spectrometers: a fully automatic 400 MHz Bruker Avance-III-HD nanobay spectrometer equipped with a BBFO iProbe and a 60-sample SampleCasePlus autosampler using Topspin 3.6.5, and a 500 MHz Bruker Neo spectrometer equipped with a BBFO iProbe (low-F background) and a 24-sample SampleCase autosampler using Topspin 4.4.1.

Methods

Diffusion/DOSY:

It is important to check the pulse sequence you used for data acquisition. In the spectrum’s data folder (e.g. “10”), open the file “pulseprogram”. If you acquired data prior to mid-2019, you may have used the pulse program “gradecho.aj”, which is a very simple tool for evaluating diffusion, and is not considered reliable by modern standards. If you used the pulse sequence for quntitative diffusion measurements, you should consider requesting diffusion/DOSY training and re-aquiring data. However, if you simply used 2D DOSY as a qualitative tool, you should be probably be OK.

stebpgp1s

Check: If your pulse sequence is “stebpgp1s” or “stebpgp1s1d”, use the following text, assuming 32 experiments with different GPZ6 values were used:

COPY/PASTE:
Diffusion measurements were obtained using the 2D Bruker pulse program stebpgp1s, which includes a stimulated echo, bipolar gradient pulses, and one spoil gradient. The corresponding 1D pulse sequence stebpgp1s1d was used to optimize the parameters D20 (“big delta”, the major diffusion delay) and P30 (“little delta”, the diffusion gradient length), in accord with manufacturer-recommended methods.(ref) The 2D data were acquired with a linear array of 32 diffusion gradient strengths (GPZ6 values) from 5% to 95%.
(ref): “1D and 2D Experiments Step-by-step Tutorial; Advanced Experiments User Guide, vers. 002”, Bruker Biospin (2006).

dstebpgp3s

Check: If your pulse sequence is “dstebpgp3s” or “dstebpgp3s1d”, use the following text, assuming 32 experiments with different GPZ6 values were used:

COPY/PASTE:
Diffusion measurements were obtained using the 2D Bruker pulse program dstebpgp3s,(ref 1,2) which includes a double stimulated echo for convection compensation, a longitudinal echo delay, bipolar gradient pulses, and three spoil gradients. The corresponding 1D pulse sequence dstebpgp3d1d was used to optimize the parameters D20 (“big delta”, the major diffusion delay) and P30 (“little delta”, the diffusion gradient length), in accord with manufacturer-recommended methods.(ref 3) The 2D data were acquired with a linear array of 32 diffusion gradient strengths (GPZ6 values) from 5% to 95%.
(ref 1): A. Jerschow & N. Mueller, J. Magn. Reson. A 123, 222-225 (1996)
(ref 2): A. Jerschow & N. Mueller, J. Magn. Reson. A 125, 372-375 (1997)
(ref 3): “1D and 2D Experiments Step-by-step Tutorial; Advanced Experiments User Guide, vers. 002”, Bruker Biospin (2006).