Enhancing NMR Analysis with HQSpectrum

HQS developed a powerful software tool designed to elevate the capabilities of Nuclear Magnetic Resonance (NMR) spectroscopy. It caters to a diverse range of users, including chemists, biologists, pharmacists, materials scientists, and researchers in related fields. By focusing on advanced technical features, HQSpectrum provides a robust platform for both seasoned experts and newcomers interested in NMR analysis. HQSpectrum is a particularly versatile tool, supporting all spectrometer frequencies.

Ab Initio Calculation of Parameters
HQSpectrum leverages ab initio methods to calculate NMR parameters with high precision. Unlike many other software tools that primarily rely on empirical predictions, which can introduce significant inaccuracies, HQSpectrum's quantum mechanical approach ensures reliable predictions of chemical shifts and coupling constants. This accuracy is crucial for interpreting complex molecular structures, as empirical methods often fail to account for the nuanced electronic environments that influence NMR signals. By using ab initio calculations, HQSpectrum provides users with a more trustworthy foundation for their analyses, leading to better-informed conclusions and insights.

Fast and Accurate Solvers

Based on those parameters our NMR solvers (see also HQS Spectrum Tools) are able to create high-precision spectra with unprecedented speed. Which is verified by comparing it to currently available tools like SPINACH.

“One of the fastest Hilbert-space NMR simulation tools I have ever seen, with a remarkably efficient frequency-domain implementation.” - Ilya Kuprov, Professor of Physics, University of Southampton

For some cases the computing power of conventional computers may not be sufficient to predict accurate spectra. HQS has already developed a solver to predict NMR spectra with the help of future quantum computers (see HQS Qorrelator App).

Structure identification tools
One of the standout features of HQSpectrum is its ability to perform direct nuclei to peak assignments. This functionality simplifies the identification of even the most complicated molecules by correlating spectral peaks directly to specific nuclei. Additionally, HQSpectrum allows users to modify peaks based on literature or experimental parameters. This flexibility enables researchers to incorporate external data into their analyses, enhancing the accuracy and relevance of their findings. The combination of direct assignments and peak modification significantly improves the efficiency of spectral analysis, making it easier for researchers to draw meaningful conclusions from their data.

Leveraging the power of our versatile tool researchers can confidently decode even intricacies of complex molecules like patchouli alcohol, pinpointing individual peaks with unparalleled precision. The subsequent shifting of the individual peaks easily identified by our direct nuclei to peak assignment creates more evidence in the correct identification of complex molecular structure and helps circumventing the publication of wrongly assigned structures, which is a known and widely discussed issue in the scientific world.

Picture: NMR spectra of patchouli-alcohol at 500 MHz. Theoretical calculation (dotted), shifted spectra (black), the individual peak contributions (colors) and inverted the experimental spectra (blue) derived from bmrb.

Calculation of Low Frequencies
HQSpectrum is equipped to calculate all potential frequencies relevant for NMR spectroscopy. Especially in the area of low-field NMR it outperforms currently available tools, expanding the capabilities of benchtop NMR machines. This feature allows researchers to explore a broader range of molecular interactions and dynamics, unlocking new possibilities for studies in various fields, including drug discovery, materials science, and biochemical research.

In an exciting collaboration we are joining forces with Merck KGaA, Darmstadt, Germany to enhance low-frequency NMR prediction. NMR spectra obtained with high-field spectrometers by Merck’s research department for reference materials were manually assigned and the coupling constants used in the subsequent calculations for different frequencies. By combining experimentally assigned NMR parameters with our quantum mechanically calculated data, we aim to bridge the gap between theory and practice, delivering more accurate insights than ever before. (link to social media post)

In summary, HQSpectrum stands out as a versatile and technically advanced tool that enhances NMR analysis through its ab initio calculations, structure identification tools, and low-frequency functionalities. By catering to a broad audience, it empowers researchers across various fields to unlock new insights and drive innovation in their work.

For more information on how HQSpectrum can transform your NMR analysis, visit HQSpectrum.