ArticleAnalytical chemistry2017
Large-Scale Structural Characterization of Drug and Drug-Like Compounds by High-Throughput Ion Mobility-Mass Spectrometry.
Article in Analytical chemistry, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 56 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
56 citing papers in PubMed, 133 citations in OpenAlex.
- A Novel Workflow for Fast Elucidation of Drug Metabolites for Screening-Combining In Silico Metabolite Prediction With Trapped Ion Mobility QTOF-MS.Drug testing and analysis · 2026Article
- ToxBase: A Multidimensional ToxCast Reference Database for High-Throughput Human Exposome Analysis.Environmental science & technology · 2026Article
- IMFrag: A Tool to Recognize In-Source Fragmentation in Ion Mobility-Enabled Data-Independent Acquisition Workflows.Analytical chemistry · 2026Article
- Rapid analysis of terpenes produced by fermentation using flow injection analysis coupled to APCI MS.Analytical methods : advancing methods and applications · 2026Article
- Effects of acute biperiden treatment following traumatic brain injury in male rats.Scientific reports · 2025Article
- Sustainable remediation strategies for emerging PFAS contaminants in water.RSC advances · 2025Review
- Rapid Multi-Omics for Bacterial Identification Using Flow Injection-Ion Mobility-Mass Spectrometry.Analytical chemistry · 2025Article
- Bromine-Based Derivatization of Carboxyl-Containing Metabolites for Liquid Chromatography-Trapped Ion Mobility Spectrometry-Mass Spectrometry.Journal of the American Society for Mass Spectrometry · 2025Article
- Characterization of spironolactone and metabolites derivatized using Girard's reagent P using mass spectrometry and ion mobility spectrometry.Rapid communications in mass spectrometry : RCM · 2024Article
- Computational tools and algorithms for ion mobility spectrometry-mass spectrometry.Proteomics · 2024Review
- Measurement of very low-molecular weight metabolites by traveling wave ion mobility and its use in human urine samples.Journal of pharmaceutical analysis · 2024Article
- Development and Application of a Multidimensional Database for the Detection of Quaternary Ammonium Compounds and Their Phase I Hepatic Metabolites in Humans.Environmental science & technology · 2024Article
- Metabolic profiling of milk thistle different organs using UPLC-TQD-MS/MS coupled to multivariate analysis in relation to their selective antiviral potential.BMC complementary medicine and therapies · 2024Article
- Application of Ion Mobility Spectrometry and the Derived Collision Cross Section in the Analysis of Environmental Organic Micropollutants.Environmental science & technology · 2023Review
- High-throughput analysis of lipidomic phenotypes of methicillin-resistant Staphylococcus aureus by coupling in situ 96-well cultivation and HILIC-ion mobility-mass spectrometry.Analytical and bioanalytical chemistry · 2023Article
- Collision cross section measurement and prediction methods in omics.Journal of mass spectrometry : JMS · 2023Review
- Implementing the Use of Collision Cross Section Database for Phycotoxin Screening Analysis.Journal of agricultural and food chemistry · 2023Article
- General Method to Obtain Collision Cross-Section Values in Multipass High-Resolution Cyclic Ion Mobility Separations.Analytical chemistry · 2023Article
- Collision Cross Section Prediction Based on Machine Learning.Molecules (Basel, Switzerland) · 2023Review
- Unknown Metabolite Identification Using Machine Learning Collision Cross-Section Prediction and Tandem Mass Spectrometry.Analytical chemistry · 2023Article
Corrections and comments
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
Ion mobility-mass spectrometry (IM-MS) can provide orthogonal information, i.e., m/z and collision cross section (CCS), for the identification of drugs and drug metabolites. However, only a small number of CCS values are available for drugs, which limits the use of CCS as an identification parameter and the assessment of structure-function relationships of drugs using IM-MS. Here, we report the development of a rapid workflow for the measurement of CCS values of a large number of drug or drug-like molecules in nitrogen on the widely available traveling wave IM-MS (TWIM-MS) platform. Using a combination of small molecule and polypeptide CCS calibrants, we successfully determined the nitrogen CCS values of 1425 drug or drug-like molecules in the MicroSource Discovery Systems' Spectrum Collection using flow injection analysis of 384-well plates. Software was developed to streamline data extraction, processing, and calibration. We found that the overall drug collection covers a wide CCS range for the same mass, suggesting a large structural diversity of these drugs. However, individual drug classes appear to occupy a narrow and unique space in the CCS-mass 2D spectrum, suggesting a tight structure-function relationship for each class of drugs with a specific target. We observed bimodal distributions for several antibiotic species due to multiple protomers, including the known fluoroquinolone protomers and the new finding of cephalosporin protomers. Lastly, we demonstrated the utility of the high-throughput method and drug CCS database by quickly and confidently confirming the active component in a pharmaceutical product.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.