• Mass Spectrometry Letters
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• v.15 no.2
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• pp.69 -78
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• 2024

The advancement of high-throughput omics technologies and systems biology is essential for understanding complex biological mechanisms and diseases. The integration of proteomics and metabolomics provides comprehensive insights into cellular functions and disease pathology, driven by developments in mass spectrometry (MS) technologies, including electrospray ionization (ESI). These advancements are crucial for interpreting biological systems effectively. However, integrating these technologies poses challenges. Compared to genomic, proteomics and metabolomics have limitations in throughput, and data integration. This review examines developments in MS equipped electrospray ionization (ESI), and their importance in the effective interpretation of biological mechanisms. The review also discusses developments in sample preparation, such as Simultaneous Metabolite, Protein, Lipid Extraction (SIMPLEX), analytical techniques, and data analysis, highlighting the application of these technologies in the study of cancer or Huntington's disease, underscoring the potential for personalized medicine and diagnostic accuracy. Efforts by the Clinical Proteomic Tumor Analysis Consortium (CPTAC) and integrative data analysis methods such as O2PLS and OnPLS extract statistical similarities between metabolomic and proteomic data. System modeling techniques that mathematically explain and predict system responses are also covered. This practical application also shows significant improvements in cancer research, diagnostic accuracy and therapeutic targeting for diseases like pancreatic ductal adenocarcinoma, non-small cell lung cancer, and Huntington's disease. These approaches enable researchers to develop standardized protocols, and interoperable software and databases, expanding multi-omics research application in clinical practice.

• Bulletin of the Korean Chemical Society
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• v.32 no.12
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• pp.4415-4418
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• 2011

• Proceedings of the PSK Conference
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• 2003.10b
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• pp.214.1-214.1
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• 2003

Metabonomic analysis using Liquid Chromatography-Mass Spectrometry (LC-MS) was employed to test the feasibility to predict chemical-induced toxicity. Time-dependent metabolic variations were evaluated in rats treated with the model hepatotoxin, ${\alpha}$- naphthylisothiocyanate (ANIT). Urine samples of ANIT treated group and control group were collected up to 7 days postdose. Urine samples were analyzed by gradient HPLC combined with electrospray mass spectrometry. The chromatographic results were data-reduced and analyzed using principal component analysis to show the time dependent biochemical variations induced by ANIT toxicity. (omitted)

• Bulletin of the Korean Chemical Society
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• v.24 no.9
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• pp.1319-1323
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• 2003

This paper presents a successful demonstration of the on-line coupling of MEKC (micellar electrokinetic chromatography) to ESIMS (electrospray ionization mass spectrometry) for the quantitative analysis of seven s-triazine herbicides. The on-line MEKC-ESIMS was used to determine the structure of CE-separated peaks of seven triazine herbicides. The mixture of triazine herbicides was separated in a 20 mM sodium borate buffer (pH 8.5) containing 15 mM sodium dodecylsulfate (SDS) by using a bare fused-silica capillary. Electrospray ionization mass spectrometer was operated in the positive-ion mode when the mass spectra of seven triazine herbicides were observed from each peak, and the solution of water-methanol-formic acid (50/49/1 v/v/v) was used as a sheath liquid. The effects of SDS concentration, the run buffer pH, and the electric field on the separation of seven s-triazine herbicides were investigated. The MEKC-ESIMS detection showed 5 to 10 times higher sensitivity compared to the MEKC-UV detection. In addition, it did not need any pretreatment step.

• Mass Spectrometry Letters
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• v.3 no.3
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• pp.82-85
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• 2012

The formation of zinc finger peptide-$Zn^{2+}$ complexes in electrospray ionization mass spectrometry (ESI-MS) was examined using three different metal ion sources: $ZnCl_2$, $Zn(CH_3COO)_2$, and $Zn(OOC(CHOH)_2COO)$. For the four zinc finger peptides (Sp1-1, Sp1-3, CF2II-4, and CF2II-6) that bind only a single $Zn^{2+}$ in the native condition, electrospray of apo-zinc finger in solution containing $ZnCl_2$ or $Zn(CH_3COO)_2$ resulted in the formation of zinc finger-$Zn^{2+}$ complexes with multiple zinc ions. This result suggests the formation of nonspecific zinc finger-$Zn^{2+}$ complexes. Zn(tartrate), $Zn(OOC(CHOH)_2COO)$, mainly produced specific zinc finger-$Zn^{2+}$ complexes with a single zinc ion. This study clearly indicates that tartrate is an excellent counter ion in ESI-MS studies of zinc finger-$Zn^{2+}$ complexes, which prevents the formation of nonspecific zinc finger-$Zn^{2+}$ complexes.

• Mass Spectrometry Letters
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• v.13 no.3
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• pp.49-57
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• 2022

During electrospray ionization mass spectrometry (ESI-MS) analysis of proteins, the addition of supercharging agents allows for adjusting the maximal charge state, affecting the charge state distribution, and increases the number of ions reaching the detector thus, improving signal detection. We postulate that in di-substituted arene isomers, molecules with higher polarizability values should generate greater interactions and hence elicit higher signal intensities. Polarizability is an electronic parameter which has been demonstrated to predict many chemical interactions. Many properties can be predicted based on charge polarization. Molecular polarizability is a vital descriptor for explaining intermolecular interactions. We employed DFT (density functional/Hartree-Fock hybrid model, B3LYP)-derived descriptors and computed molecular polarizability for ten disubstituted arene reagents, each set made up of three (ortho, meta, para) isomers, with reported use as supercharging reagents during ESI experiments. The atomic electronic inputs were ionization potential (IP), electron affinity (EA), electronegativity (𝛘), hardness (η), chemical potential (µ), and dipole moment (D). We determined that the para isomers showed the highest polarizability values in nine of the ten sets. There was no difference between the ortho and meta isomers. Polarizability also increased with increasing complexity of the substituents on the benzene ring. Polarizability correlated positively with IP, EA, 𝛘, η, and D but correlated negatively with chemical potential. This DFT study predicts that the para isomers of di-substituted arene isomers should elicit the strongest ESI responses. An experimental comparison of the three isomers, especially of larger supercharging molecules, could be carried out to establish this premise.

• Journal of Photoscience
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• v.8 no.2
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• pp.83-86
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• 2001

Structural analyses of oligosaccharide-malononitrile derivatives were conducted by matrix-assisted laser desorption/ionization post-source decay (MALDI-PSD) analysis in positive ion mode. The malononitrile derivatives of oligosaccharides, which were developed for highly sensitive detection of multi-component oligosaccharides by negative ion electrospray ionization mass spectrometry (ESI MS), were detected by positive-ion MALDI with the detection limit of 2 pmol level from the crude derivatization sample. The used matrix affected drastically the analytical results of oligosaccharide-malononitrile derivative by matrix-assisted laser desoprtion/ionization mass spectrometry (MALDI MS). The malononitrile derivatization of oligosaccharide also affect the patterns of MALDI-PSD spectra and give much more structural information than the free oligosaccharide.

• Polymer Science and Technology
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• v.15 no.1
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• pp.83-92
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• 2004

• Bulletin of the Korean Chemical Society
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• v.24 no.1
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• pp.144-146
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• 2003

• Mass Spectrometry Letters
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• v.9 no.3
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• pp.77-80
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• 2018

The focus of this paper is to present techniques to overcome certain difficulties in quantitative analysis with a time-of-flight mass spectrometer (TOF-MS). The method is based on conventional solid-phase extraction, followed by reversed-phase ultra high performance liquid chromatography of the extract, and mass spectrometric analysis. The target compounds included atenolol, atrazine, caffeine, carbamazepine, diclofenac, estrone, ibuprofen, naproxen, simazine, sucralose, sulfamethoxazole, and triclosan. The matrix effects caused by high concentrations of organic compounds in wastewater are especially significant in electrospray ionization mass spectroscopy. Internal-standard calibration with isotopically labeled standards corrects the results for many matrix effects, but some peculiarities were observed. The problems encountered in quantitation of carbamazepine and triclosan, due to nonlinear calibration were solved by changing the internal standard and using a narrower mass window. With simazine, the use of a quadratic calibration curve was the best solution.