Related Links

nmrXiv

• Demo Website
• Official Website

Chemotion

• Official Website
• Example Raman Publication - Sample 1
• Example Raman Publication - Sample 2

Ontologies

• Vibrational Spectroscopy Ontology

Articles

• Data format standards in analytical chemistry
• Data format standards in analytical chemistry - pdf
• NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
• NMReData Compatible Software
• NMReDATA: Tools and applications
• nmrML: A Community Supported Open Data Standard for the Description, Storage, and Exchange of NMR Data
• NMReDATA tag format

IUPAC Standards Related to Spectroscopy

• Glossary of methods and terms used in analytical spectroscopy (IUPAC Recommendations 2019)
• Notations and conventions in molecular spectroscopy (IUPAC Recommendations):
  • Pt 1. General Spectroscopic Notation, Pure Appl. Chem., 69, pp. 1633-1640, 1997
• Pt 2. Symmetry Notation, Pure Appl. Chem., 69, pp. 1641-1650, 1997
• Pt 3. Permutation and Permutation-Inversion Symmetry Notation, Pure Appl. Chem., 69, pp.1651-1658, 1997
• Pt 4. “Rotation-Vibration Spectroscopy” never published

Presentations

• Dataformats4Chem
• Standard NMR Format - Gap Analysis & Roadmap