Based on the current bottlenecks with SSNMR workflows and the gaps between commercial instrumentation and the needs of the community, we propose three highly synergistic and complementary efforts: (A) to make better, more efficient, reliable and rigorous use of spectrometers already in operation; (B) to build better spectrometer components and (C) to make data collection more rigorous and reproducible and couple data collection most effectively to analysis procedures developed in TR&D3.
Recent Publications:
The major aims of TR&D2 are to develop and disseminate tools for the following aspects of spectrometer operation:
Aim 1. Spectrometer configuration and experimental optimizations. Our goal is develop automation and workflows that optimize resolution and sensitivity of each experiment; support stable acquisition over time for series of samples and quantitative analyses; and reduce the time and expertise needed to setup experiments to reliably acquire high quality data.
Aim 2. Probe and spectrometer RF designs. Our goal is to improve sensitivity, stability and homogeneity of spectrometer performance for back-to-back comparison samples, quantitative series of measurements and long-term reproducibility and rigor. A second goal is to make photoillumination more broadly accessible to support TRD1 efforts.
Aim 3. Monitoring and controlling long-term data acquisition.
Our goal is to reduce reliance of novice and intermediate users on expert advice during the course of experiments, establish quantitative decision-making milestones for calibration and setup, and for determining optimal end points for signal averaging; and to detect deviations from specification and guide troubleshooting and repair.
Timelines
We will target these developments first for Bruker Avance III (currently on 600 and 900 MHz NMRFAM spectrometers for SSNMR) and NEO (future 1.1 GHz and/or other Bruker purchases in 2021-2013), while further extending capabilities for Varian spectrometers being moved from Illinois (600 and 750 MHz InfinityPlus and VNMRS DirectDrive1/2). The majority of the current marketplace is Bruker and so the best means to reach the NMRFAM and broader user communities, but NMRFAM has historically supported spectrometers from all major vendors and will continue to do so moving forward. We envision that: (1) software and workflow technologies will in many cases be immediately used in other labs (Y1); (2) minor spectrometer hardware accessories will be disseminated starting Y2; (3) probe designs shared as published Y2-Y4; and (4) construction of new probes will ramp up Y3 and be in second generation designs by Y5. Towards the end of this funding cycle, we will decide whether to include probe fabrication as a major objective of the next cycle, and/or if a major effort is required to provide open source spectrometers to the NMR community.