Knowledgebases

Overview

Nuclear Magnetic Resonance (NMR) is one of the most versatile tools in scientific research, enabling detailed, non-destructive analysis of molecular structure, dynamics, and interactions across a wide range of systems. It is used extensively in chemistry, biology, materials science, and medicine to study everything from small organic molecules to complex biomacromolecules, solid-state materials, and living organisms. NMR provides atomic-level insights into chemical environments and conformational changes, supports drug discovery and metabolomics, and is essential for characterizing new materials and probing molecular mechanisms in cells and tissues. Its adaptability across solution, solid, and in vivo states makes it uniquely powerful for answering diverse scientific questions.

To translate that versatility into practice, NAN Knowledgebases (KBs) includes come in two different flavors:

1. Knowledgebases for Non-Experts—Topic-focused informational KBs that introduce different ways NMR can be used to address scientific questions across disciplines.
2. Knowledgebase datasets—well-vetted experimental datasets that include raw data, pulse programs, acquisition parameters, processing scripts, processed data, sample metadata, and protocols for sample preparation, experimental setup, and analysis. These KB datasets act as exemplars to allow users to fully recapitulate these NMR experiments on different instruments and systems.

Knowledgebases for Non-Experts

KBs for Non-Experts are organized into Content Areas, with each area belonging to one or more filterable high-level categories: Proteins, Nucleic Acids, Materials and Chemistry, Metabolomics, and Other Biological Samples.

The KBs for non-experts are currently under active development and contain Content Areas for:

Content Area	Category
DNA	Nucleic Acids
RNA	Nucleic Acids
Biomarkers	Metabolomics
Flux	Metabolomics
Compound Identification	Metabolomics
Systems Biology	Metabolomics
Intrinsically Disordered Proteins	Proteins
Soluble Proteins	Proteins
Fibrils and Polymeric Proteins	Proteins
Membrane Proteins	Proteins
Ligand Binding	Proteins
Molecular Crystals	Materials and Chemistry
Glasses and Ceramics	Materials and Chemistry
Energy Materials	Materials and Chemistry
Synthetic Polymers	Materials and Chemistry
Biomaterials	Materials and Chemistry
Catalytic Materials	Materials and Chemistry
Surface Chemistry	Materials and Chemistry
Organic-Inorganic Hybrids	Materials and Chemistry
Metals and Intermetallics	Materials and Chemistry
Small Molecules	Materials and Chemistry
Biomaterials	Other Biological Samples
Carbohydrates	Other Biological Samples
Natural Products	Other Biological Samples

NAN provides a suite of Knowledgebases (KBs) to help users explore how NMR can be applied to address important scientific questions. These Knowledgebases are grouped into two main types:

• Novice KBs: Designed for newcomers to NMR, these KBs introduce key applications of NMR across a broad range of scientific domains. NMR is among the most versatile tools for studying matter, and these pages showcase its wide range of uses. Information is presented in four main ways:
  • Novice KB pages: Covering a broad range of topics that illustrate the use of NMR in answering scientific questions
  • Materials Periodic Table: A solid-state focused table presenting isotope-specific novice KBs and highlighting NMR properties and applications of various nuclei in material science
  • Content vignettes: Provide fine-grained supporting information linked from KB pages
  • Literature vignettes: Concise summaries of published studies where NMR played a central role in solving a scientific problem. These are linked from novice KBs, content vignettes, and isotope pages from the periodic table

• KB Datasets: These are exemplar datasets designed to guide users through real-world NMR experiments. Each KB dataset includes:
  • Pulse programs
  • Parameter files
  • Example datasets
  • Sample metadata
  • Protocols
    • Sample preparation
    • Instrument setup
    • Experiment setup
    • Data processing
    • Data analysis
  • Processing scripts
  • Processed data

KB Categories

NAN KBs are organized into four thematic categories, with both novice and dataset content available in each:

• BioSolids
• Bio Solutions
• Material Sciences
• Metabolomics

Contribute to the Knowledgebase

We invite members of the community to contribute to NAN KBs. If you are interested in becoming a KB content provider—for either novice KBs or exemplar KB datasets—please contact us to learn more.

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