This readme.txt file was generated on 2024-02-01 Recommended citation for the data: Veliparambil Subrahmanian, Manu; Veglia, Gianluigi. (2024). NMR Pulse Sequences and RF Shapes for RAPID-HMQC. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/jsp0-d375. ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset: NMR Pulse Sequences and RF Shapes for RAPID-HMQC 2. Author Information Author Contact: Gianluigi Veglia (vegli001@umn.edu) Name: Manu Veliparambil Subrahmanian Institution: Biochemistry, Molecular Biology and Biophysics (BMBB) Email: mvelipar@umn.edu ORCID: 0000-0002-1374-2797 Name: Gianluigi Veglia Institution: Biochemistry, Molecular Biology and Biophysics (BMBB) Email: vegli001@umn.edu ORCID: 0000-0002-2795-6964 3. Date published or finalized for release: 2024-02-01 4. Date of data collection (single date, range, approximate date): January 2023 to October 2023 5. Geographic location of data collection (where was data collected?): Nils Hasselmo Hall, 312 Church Street Se, Minneapolis, MN 55455 6. Information about funding sources that supported the collection of the data: This work was supported by the U.S. National Science Foundation (CHE-2304829) and by the Office of Discovery and Translation (ODAT) at the University of Minnesota. 7. Overview of the data (abstract): The dataset includes RF shapes and pulse sequences for the RAPID-HMQC NMR experiment, which were developed using an evolutionary algorithm and artificial intelligence. These novel RF pulses significantly expand the bandwidths for 1H and 15N nuclei and enable the rapid acquisition of spectra. -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: RF pulse shapes are copyrighted by the Regents of the University of Minnesota, and the software for generating RF shapes is covered by US Patent 11,221,384. The Regents of the University of Minnesota will license the use of RF shapes solely for educational and research purposes by non-profit institutions and US government agencies only. For other proposed uses, contact [umotc@umn.edu](mailto:umotc@umn.edu). The software may not be sold or redistributed without prior approval. One may make copies of the software for their use provided that the copies are not sold or distributed and are used under the same terms and conditions. As unestablished research software, this code is provided on an "as is" basis without warranty of any kind, either expressed or implied. The downloading, or executing any part of this software constitutes an implicit agreement to these terms. These terms and conditions are subject to change at any time without prior notice. 2. Links to publications that cite or use the data: Manu VS, Gianluigi Veglia, 'AI-designed RF pulses enable fast pulsing heteronuclear multiple quantum coherence NMR experiments at high and ultra-high magnetic fields', Chemical Communications, D3CC05370A (2024). https://doi.org/10.1039/D3CC05370A 3. Was data derived from another source? No If yes, list source(s): 4. Terms of Use: Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/drum/policies/#terms-of-use --------------------- DATA & FILE OVERVIEW --------------------- File List Filename: rapidhmqc.mpp Short description: Bruker pulse sequence Filename: BandSelRe4_rf0.00_28.400p1_bw0.00p1.mrf Short description: Bruker RF shape Filename: z2iyAz2z120xA0.9cs_rf0.00_31.977p1_bw0.00p1.mrf Short description: Bruker RF shape Filename: z2iz_rf0.00_10.021p1_bw2.40B1.mrf Short description: Bruker RF shape Filename: README Short description: Readme 2. Relationship between files: Bruker RF shape files (*.mrf) are the RF pulse shapes that are organized as an NMR experiment according to the instructions in the Bruker pulse sequence (rapidhmqc.mpp). -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: All the RF shapes were generated using an algorithm called GENETICS-AI (https://doi.org/10.1093/pnasnexus/pgac133). GENETICS-AI was written in the Python language and is patented (https://patentcenter.uspto.gov/applications/16861506). 2. Methods for processing the data: The data submitted were the output of GENETICS-AI. The RF shapes and pulse sequences are in the Bruker NMR spectrometer format. 3. Instrument- or software-specific information needed to interpret the data: Bruker spectrometer with Topspin software. The shapes files were generated using the scripts written in Python 3.10. 4. Standards and calibration information, if appropriate: 5. Environmental/experimental conditions: The script and algorithms are patented: [USPTO Patent Application #16861506](https://patentcenter.uspto.gov/#!/applications/16861506) ## Experimental Setup in a Bruker Spectrometer 1. Copy the pulse program `rapidhmqc.mpp` to any of the Bruker pulse program paths. Also, copy pulse shapes (`*.mrf`) to the Bruker wave directory. 2. Create a new 2D experiment. 3. Enter the following TopSpin commands (adjust the values if required): ``` rpar FHSQCF3GPPH all pulprog rapidhmqc.mpp o3p 118 1 sw 36 spnam25 z2iyAz2z120xA0.9cs_rf0.00_31.977p1_bw0.00p1.mrf spnam26 BandSelRe4_rf0.00_28.400p1_bw0.00p1.mrf p62 50 d1 0.2 ds 16 ns 2 rg 203 1 td 128 2 td 1024 cnst4 95 ``` Note: `p62` is a selectivity parameter. Increase the number to ~100 to observe peaks very close to water; however, this decreases the total bandwidth. 6. Describe any quality-assurance procedures performed on the data: 7. People involved with sample collection, processing, analysis and/or submission: ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: rapidhmqc.mpp ----------------------------------------- Bruker pulse sequence for the 2D 1H-15N Heteronuclear Multiple Quantum Correlation experiment. ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: BandSelRe4_rf0.00_28.400p1_bw0.00p1.mrf ----------------------------------------- RF shape used in the 'rapidhmqc.mpp' for the band selective refocusing of 1H spins. ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: z2iyAz2z120xA0.9cs_rf0.00_31.977p1_bw0.00p1.mrf ----------------------------------------- RF shape used in the 'rapidhmqc.mpp' for the band selective excitation of 1H spins. ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: z2iz_rf0.00_10.021p1_bw2.40B1.mrf ----------------------------------------- RF shape used in the 'rapidhmqc.mpp' for the inverting 13C spins.