This review focuses on recent and potential advances in chemometric methods in relation to
data processing in metabolomics, especially for data generated from mass spectrometric …

Metabolomics is the science of studying small molecules (metabolites) in biological systems
with the aim of getting insight into cells, biofluids and organisms. Chemometric methods are …

Abstract Background The Chemistry Development Kit (CDK) is a widely used open source
cheminformatics toolkit, providing data structures to represent chemical concepts along with …

Current methods for structure elucidation of small molecules rely on finding similarity with
spectra of known compounds, but do not predict structures de novo for unknown compound …

The state of the art and recent developments in application of nuclear magnetic resonance
(NMR) for structure elucidation and identification of small organic molecules are discussed …

The identification of small molecules from mass spectrometry (MS) data remains a major
challenge in the interpretation of MS data. This review covers the computational aspects of …

The success of molecular modeling and computational chemistry efforts are, by definition,
dependent on quality software applications. Open source software development provides …

The Randić index RG is one of the classical graph-based molecular structure descriptors
that found countless applications in chemistry and pharmacology. The mathematical …

Using chirped and cavity microwave spectroscopies, automated double resonance, new
high-speed fitting and deep learning algorithms, and large databases of computed …

Persistency of chemicals in the environment is seen a pressing issue as it results in
accumulation of chemicals over time. Persistent chemicals can be an asset in a well …