Multiple linear regression and projection pursuit regression were used to develop the linear and nonlinear models for predicting the gas-phase reduced ion mobility constant (K(0)) of 159 diverse compounds. The six descriptors selected by heuristic method were used as the inputs of the linear and nonlinear models. The linear and nonlinear models gave very satisfactory results; the square of correlation coefficient was 0.9082 and 0.9379, the squared standard error was 0.0043 and 0.0030, respectively for the whole data set. The proposed models can identify and provide some insight into what structural features are related to the K(0) of compounds. They can also help to understand the separation mechanism in ion mobility spectrometry. Additionally, this paper provided two simple, practical and effective methods for analytical chemists to predict the K(0) of compounds in ion mobility spectrometry.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.talanta.2006.03.058 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
LFP via Nanoscale Surface Reforming with a Tiny Minimal Amount of Conductivity-Enhancing Material.
Langmuir
January 2025
Department of Mechanical Engineering, Gachon University, 1342 Seongnamdaero, Sujeong-gu, Seongnam-si, Gyeonggi-do 13120, Republic of Korea.
LiFePO (LFP) typically requires a conductive additive to improve its low ion and electron conductivity. In this study, we achieved significant enhancements in Li and electron mobility by applying a minimal amount of conductive material through a new coating process. The coin cell demonstrated an excellent capacity of 157.
View Article and Find Full Text PDFWe report the first implementation of ion mobility mass spectrometry combined with an ultra-high throughput sample introduction technology for high throughput screening (HTS). The system integrates differential ion mobility (DMS) with acoustic ejection mass spectrometry (AEMS), termed DAEMS, enabling the simultaneous quantitation of structural isomers that are the sub-strates and products of isomerase mediated reactions in intermediary metabolism. We demonstrate this potential by comparing DAEMS to a luminescence assay for the isoform of phosphoglycerate mutase (iPGM) distinctively present in pathogens offering an opportunity as a drug target for a variety of microbial and parasite borne diseases.
View Article and Find Full Text PDFDue to their self-renewal and differentiation capabilities, pluripotent stem cells hold immense potential for advancing our understanding of human disease and developing cell-based or pharmacological interventions. Realizing this potential, however, requires a thorough understanding of the basal cellular mechanisms which occur during differentiation. Lipids are critical molecules that define the morphological, biochemical, and functional role of cells.
View Article and Find Full Text PDFLow-Temperature Growth of Centimeter-Sized 2D PdSe by Self-Limiting Liquid-Phase Edge Epitaxy.
J Am Chem Soc
January 2025
School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798, Singapore.
Two-dimensional (2D) PdSe atomic crystals hold great potential for optoelectronic applications due to their bipolar electrical characteristics, tunable bandgap, high electron mobility, and exceptional air stability. Nevertheless, the scalable synthesis of large-area, high-quality 2D PdSe crystals using chemical vapor deposition (CVD) remains a significant challenge. Here, we present a self-limiting liquid-phase edge-epitaxy (SLE) low-temperature growth method to achieve high-quality, centimeter-sized PdSe films with single-crystal domain areas exceeding 30 μm.
View Article and Find Full Text PDFHighly parallel simulation tool for the design of isotachophoresis experiments.
Anal Chim Acta
February 2025
Department of Mechanical Engineering, Stanford University, 488 Escondido Mall, Stanford, CA, 94305, USA. Electronic address:
Background: Isotachophoresis (ITP) is a well-established electrokinetic method for separation and preconcentration of analytes. Several simulation tools for ITP have been published, but their use for experimental design is limited by the computational time for a single run and/or by the number of conditions that can be investigated per simulation run. A large fraction of the existing solvers also do not account for ionic strength effects, which can influence whether an analyte focuses in ITP.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!