NMR-Solver: World’s First Practical AI-Powered NMR Structure Elucidation Tool Launches Web Platform for Three-Step Molecular Identification

Apr 07, 2026 20:09 CST Updated 20:09

DP Technology

Simulation R&D Platform Developer

In the fields of organic chemistry, drug development, and materials science,Nuclear Magnetic Resonance Spectroscopy (NMR)It is widely recognized as the "Gold Standard for Molecular Structure." From new drug molecules to natural products, from complex reaction products to unknown by-products, almost all compounds must be authenticated by NMR. However, for a long time, the interpretation of NMR spectra has heavily relied on expert experience, making it time-consuming, labor-intensive, and prone to errors, which has become a key bottleneck in accelerating scientific research.

Recently, jointly developed by Peking University, Beijing Academy of Artificial Intelligence, and DP TechnologyNMR-Solver Intelligent Analysis SystemMajor breakthroughs achieved, with related results officially published inNature Communications. Meanwhile, DP Technology has launchedOne-stop Web Application, achieving "zero deployment, ready-to-use", using AI to completely reconstruct the NMR structure analysis process, injecting a new acceleration drive into synthetic chemistry and drug discovery.

NMR Spectral Analysis: The "Tedious Task" That Chemists Can't Avoid

NMR can provide molecular connectivity, conformation, and stereochemical information at the atomic level, making it an irreplaceable tool for structural analysis. However, traditional analysis methods have three major bottlenecks that are difficult to overcome:

Highly dependent on manpower and experience

Complex molecular spectrum analysis can take days to weeks, requiring peak-by-peak comparison and repeated deductions. Novices often find it difficult to complete independently, and even seasoned experts are frequently challenged.

The chemical space is nearly infinite.

The number of potential organic small molecules exceeds10⁶⁰Traditional algorithms blindly search like looking for a needle in a haystack, with low efficiency and poor stability.

Poor adaptability to real-world scenarios

Existing models are mostly trained on ideal simulated data, and their accuracy plummets when encountering real-world situations such as peak overlap, noise, and solvent interference, making them difficult to implement.

With the rapid development of high-throughput synthesis and automated experiments, traditional manual analysis has long been unable to keep up with the pace of research and development.Intelligent and Automated Spectrum DecodingBecome an industry necessity.

NMR-Solver: Four Core Modules, Building a Practical AI Spectrum Analysis System

NMR-Solver breaks away from traditional thinking by adopting a new framework of "large database retrieval + physics-guided fragment optimization," transforming spectrum interpretation into an explainable, highly efficient, and robust closed-loop process.

1. The World's Largest NMR Simulation Database

The team is built based on PubChem106 Million Molecule SimNMR-PubChem Database, which is currently the world's largest simulated NMR database, combined with vector retrieval technology, can lock highly similar candidate structures in sub-second time.

2. High-Precision Forward Prediction Engine

Equipped with the NMRNet deep learning model, the accuracy of chemical shift prediction rivals that of DFT quantum computing, while the speed is enhanced by tens of thousands of times, enabling real-time spectrum simulation and scoring.

3. Fragment-based Molecular Optimization (FBMO）

Like building blocks, disassembling and recombining molecular fragments,Only Evolve in the Direction of Spectrum Matching, without meaningless random searches, efficiency and explainability are greatly improved.

4. Scene Adaptive Module

Supports input of prior information such as reactants, molecular formulas, and elemental constraints, perfectly adapting to various experimental scenarios including de novo analysis, reaction product inference, and manual intervention.

In simple terms, the workflow of NMR-Solver is:Input ¹H/¹³C NMR → Large Database Rapid Preliminary Screening → Fragment Iterative Optimization → Output the Most Matching Structure, fully automated and traceable.

Real-World Scenarios Outperform Traditional Methods, Solving Problems That Have Stumped Chemists

In order to verify the true capability, the research team used450 Sets of Real Experimental NMR Data from JACSConduct rigorous testing, with results far exceeding existing methods:

Under the condition of a known molecular formula,Top-1 Accuracy Reaches 52.89%, which is 3.7 times that of the comparative model;
After adding the reactant prior, the Top-1 accuracy further improved to60.22%；
The spectral similarity is highly positively correlated with the prediction confidence, and it comes with a reliable result evaluation mechanism.

More convincingly, NMR-Solver has shown outstanding performance in multiple real-world scientific research challenges:

Complex Catalytic Product Analysis: Manual efforts failed to propose a reasonable structure, while AI provided the correct framework at once, pushing the research to restart;
Identification of Unexpected By-products: Precisely identify dichlorinated compounds, fully consistent with high-resolution mass spectrometry results;
Isomer Differentiation: Accurately determine sites based solely on one-dimensional spectra, solving problems that are difficult for humans to distinguish;
Document Structure Correction: Independently identify and correct erroneous structures in published papers, enhancing the reliability of scientific research.

These cases prove that NMR-Solver is not just a "laboratory algorithm," but a tool that can truly address the pain points in scientific research.Practical Tools。

Web Application Officially Launched on the Bohr Platform: Zero Threshold, Ready to Use Out of the Box

To allow global researchers to benefit quickly, NMR-Solver hasDeeply Integrated into Bohrium® Platform, Launching a one-stopNMR ToolboxApplication, achieving "zero installation, zero configuration, ready-to-use".（Online ExperienceCopy Linkhttps://www.bohrium.com/apps/nmr-toolboxor Click to read the original text）

Usage Process:

Step 1: Upload Spectrum

Directly upload the experimentally measured¹H NMR Spectrum / ¹³C NMR SpectrumData can also be manually entered, including key information such as chemical shifts and integration.

Step 2: Add Simple Constraints (Optional)

Fill inMolecular formula, elemental composition, reactant structureWith known information, AI will provide more accurate and faster results.

Step 3: One-click analysis, view results

ClickStart Inference, the system automatically completes:

Rapid Search of Billion-Scale Molecular Libraries
AI Fragment Optimization Iteration
Spectrum Similarity Intelligent Scoring
Final direct output: Most probable molecular structure + Similarity score + Spectral comparison chart

The editor tried it out and found that most simple structures could be predicted successfully, but when the molecules became more complex, the accuracy of structural prediction was still debatable.

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