NMR picoSpin User Guide Software Version 0.9.0

Importance of the topic

Miniaturized NMR spectrometers such as picoSpin systems democratize access to high-resolution NMR analysis by combining compact hardware, intuitive software and low maintenance requirements. Their ease of use and rapid sample throughput make them ideal for teaching laboratories, reaction monitoring and routine quality control in research and industrial settings.

Objectives and overview

This User Guide describes the operation of Thermo Fisher Scientific’s picoSpin NMR spectrometers. It covers system setup, web-browser interface, sample requirements, experiment scripts and data management. Key goals are to enable new users to:

• Connect and navigate the web interface
• Prepare and inject samples safely
• Run and customize experiment scripts
• Shim, frequency-search and acquire high-quality spectra
• Manage, download and export data

Methodology and instrumentation

The picoSpin platform integrates a permanent‐magnet NMR Engine, eight shim coils (3 first-order, 5 second-order) plus a Z0 field coil, and a temperature-controlled probe head (setpoint ≈36 °C or 42 °C). Users access the system via Ethernet and a modern web browser (Firefox recommended). No additional PC software is required. Samples (30–40 µL) are injected through a replaceable cartridge using gas-tight glass or disposable plastic syringes with integrated filters.

Main results and discussion

• Web interface: Four main pages (Run, Files, Temperature, System) provide intuitive controls for experiments, file management, thermal regulation and system setup.
• Experiment scripts: onePulse (single‐pulse acquisition, phasing, alignment, averaging), autoShim (Nelder-Mead optimization of shim currents), Search (frequency sweep to locate resonance).
• Sample guidelines: Viscosity limit ≈40 cSt, ideal concentration 0.2–1 M, use protonated solvents when possible, deuterated as needed. Avoid H-D exchange for labile protons unless desired.
• Data display: Interactive zoom on time-domain FIDs and frequency-domain spectra; live plotting; JCAMP-DX export (averaged and/or individual scans).

Benefits and practical applications

• Rapid lyophilized or solution phase analysis without cryogens
• Automated shimming and frequency finding reduce user intervention
• Low sample volume consumption and fast turn-around support combinatorial screens and process monitoring
• Web-based data archiving and export enable remote operation and integration into LIMS

Future trends and applications

• Integration with automated microfluidic sample handling and flow NMR
• Advanced pulse-sequence libraries for diffusion, decoupling and 2D experiments
• Cloud-based processing pipelines and AI-driven spectral interpretation
• Expanded sensor networks for real-time quality control in manufacturing

Conclusion

The picoSpin User Guide outlines a versatile, user-friendly approach to benchtop NMR that balances instrument automation, web-based control and data management. Its low operational complexity and robust performance make it well suited for education, research laboratories and industrial QA/QC workflows.

Reference

The Basics of NMR, Joseph P. Hornak
The Virtual Textbook of Organic Chemistry, William Reusch
NMR Web Course, Queen’s University, Dr. Francoise Sauriol
NMR Tutor, Charles B. Abrams
NMR Lecture Course, Univ. of Wisconsin, Hans Reich
SDBSWeb, AIST Japan
WebSpectra, UCLA Prof. Craig Merlic
NMRShiftDB2 Project
NMRDB.org simulator
Hans Reich’s NMR Chemical Shift Tables