Introduction:

Welcome to the Comprehensive Chemical Substances Information Dataset, a rich and detailed repository of information on a wide range of chemical substances. This dataset has been carefully compiled to serve as a valuable resource for the chemistry community, including researchers, educators, students, and professionals in related fields.

The dataset offers an extensive collection of data points for each chemical substance, including its name, chemical composition, alternate names, molecular weight, and structural representations such as InChI and SMILES. This level of detail makes the dataset not only a powerful tool for chemical analysis but also an excellent educational resource for those studying chemistry and related disciplines.

This dataset aims to provide a comprehensive and accessible source of chemical information that can support a variety of applications. From academic research in pharmaceuticals and material science to practical applications in chemical engineering and toxicology, this dataset is designed to facilitate a deeper understanding of chemical substances and their properties.

Description:

"MassBank Spectrum: Comprehensive Chemical Compounds Catalog" is an extensive dataset derived from the MassBank project, a collective effort to provide high-quality mass spectral data. It serves as an invaluable resource for researchers, educators, and practitioners in chemistry and related fields.

Dataset Overview: File Format: CSV Number of Entries: [Total number of entries in the dataset] Data Fields:

1. Name: The common name of the chemical substance.
2. Chemical Composition: The molecular formula of the substance.
3. Alternate Names: Other names or synonyms for each substance.
4. InChI: The International Chemical Identifier (InChI).
5. SMILES: Simplified Molecular Input Line Entry System (SMILES) representation.
6. Molecular Weight: The molecular weight of the substance.
7. InChIKey: A unique identifier based on the InChI.

Potential Uses:

The dataset supports a variety of applications such as chemical structure analysis, molecular weight calculation, educational purposes, and research in pharmaceuticals and material science.

Data Quality:

Each entry has been meticulously verified for accuracy, ensuring high data integrity and reliability.

Source Citation:

This dataset has been compiled from the MassBank project's data release: MassBank-data, (2023). GitHub repository, https://github.com/MassBank/MassBank-data/releases/tag/2023.11.

Keywords: Chemistry, Chemical Database, Molecular Structure, MassBank, Research Data, Educational Resource