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Related Concept Videos

Mass Spectrometry: Overview01:19

Mass Spectrometry: Overview

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Mass spectrometry is an analytical technique used to determine the molecular mass and molecular formula of a compound. The basic principle of mass spectrometry is to generate ions from the analyte molecule and measure these ion abundances against their molecular mass. One common type of ionization, known as electron ionization or EI, bombards the analyte molecules in the gas phase with high-energy electron beams. The electron beams displace an electron from the molecule and leave behind a...
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NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

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The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
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Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

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The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
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NMR Spectrometers: Overview01:20

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NMR spectrometers consist of a strong magnet, a radiofrequency transmitter, and a detector attached to a computer console for recording spectra of samples containing NMR-active nuclei. In first-generation NMR instruments called continuous-wave spectrometers, the resonance frequencies of the nuclei are determined by frequency-sweep or field-sweep methods. The magnetic field strength is fixed and the rf signal is swept in the former, while the radiofrequency signal is fixed and the magnetic field...
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Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
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Drug Discovery: Overview01:26

Drug Discovery: Overview

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Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
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Data curation in cheminformatics: importance and implementation.

Tsuyoshi Esaki1, Kazuyoshi Ikeda2,3

  • 1Faculty of Data Science, Shiga University, 1-1-1 Banba, Hikone, Shiga, 522-8522, Japan. tsuyoshi-esaki@biwako.shiga-u.ac.jp.

Journal of Cheminformatics
|March 2, 2026
PubMed
Summary
This summary is machine-generated.

Effective data curation is crucial for cheminformatics and computational drug discovery. This review synthesizes best practices for structural and experimental condition curation, leading to more accurate and reproducible predictive models.

Keywords:
ADMETData curationIn silicoQSARStructure standardization

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Area of Science:

  • Cheminformatics
  • Computational Drug Discovery
  • Data Science

Background:

  • Vast chemical and biological datasets are available but contain inconsistencies and errors.
  • These data issues limit the performance and reproducibility of computational models.
  • Standardized data curation is essential for reliable cheminformatics workflows.

Purpose of the Study:

  • To provide a narrative review of data curation best practices in cheminformatics.
  • To frame chemical data curation around structural and experimental condition aspects.
  • To offer practical guidance for building reliable cheminformatics models.

Main Methods:

  • Synthesized evidence on data inconsistencies and their impact.
  • Reviewed standardization and QSAR-ready workflows for structural curation.
  • Outlined strategies for assembling condition-aware datasets from literature and databases.

Main Results:

  • A two-pillar framework for data curation: structural and experimental conditions.
  • Case studies demonstrating improved model accuracy and reproducibility with curated data.
  • Identification of tools, best practices, and decision points for data curation.

Conclusions:

  • Rigorous data curation, encompassing both structure and experimental conditions, is vital for accurate and reproducible cheminformatics models.
  • This review consolidates best practices, offering practical guidance for researchers.
  • Future directions include automating curation and establishing community standards for metadata.