Rapid Communications in Mass Spectrometry最新文献_第5页

Determination of Collisional Cross Section Using Microscale High-Field Asymmetric Waveform ion Mobility Spectroscopy–Mass Spectrometry (FAIMS-MS)

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-02-17 DOI: 10.1002/rcm.10010

Kristina Krasnova, Colin S. Creaser, James C. Reynolds

Rationale

Collisional cross sections (CCS) are an important characteristic of gas-phase ions that are measured using ion mobility-mass spectrometry (IMS). Typically, CCS measurements are performed with drift-tube IMS or travelling-wave IMS. However. in a high-field asymmetric waveform ion mobility (FAIMS) device, ion heating effects make CCS determination more challenging. This research explores whether CCS can be predicted with microscale FAIMS by using known CCS standards.

Methods

An Owlstone ultraFAIMS microscale FAIMS spectrometer was coupled to an Orbitrap Exactive mass spectrometer. Two different CCS standard mixtures (tetraalkylammonium halides [TAAHs] and poly-DL-alanine oligomers) were used to evaluate the system's potential to determine CCS. Test peptide bradykinin acetate and substance P were used to evaluate CCS determination accuracy for singly and doubly charged peptide species using external calibration with a series of poly-DL-alanine peptides for +1, +2 charge states.

Results

Calibrations with excellent correlation coefficients (R² = 0.99) for both TAAHs and poly-DL-alanine were obtained. Good accuracy of determination was achieved for bradykinin [M + 2H]²⁺ with a ± 0.5% difference between experimental and published CCS at a dispersion field (DF) strength of 250 Td; the model proved less accurate for bradykinin [M + H]⁺ (±1.4% at 240 Td). The accuracy of determination for the [M + H]⁺ and [M + 2H]²⁺ ions of substance P was within ± 5% and ± 3% at 250 Td, respectively, while at higher DF values, accuracy decreased to approximately 5%.

Conclusions

Distinct relationships were observed between CCS and transmission CF with both calibrants. Optimum accuracy was obtained at DF 240–260 Td. At lower DF, accuracy is reduced by insufficient resolution of analyte ions from solvent cluster adducts, while at higher DF values, poor transmission becomes a factor. Nevertheless, these data suggest microscale FAIMS can conduct CCS measurements with reasonable accuracy when the compound being measured has similar structural features to the CCS standards used.

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引用次数: 0

Part B: SLICE-MSI—A Machine Learning Interface for System Suitability Testing of Mass Spectrometry Imaging Platforms

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-02-17 DOI: 10.1002/rcm.9990

Russell R. Kibbe, Quinn Mills, Alexandria L. Sohn, David C. Muddiman

Rationale

The field of mass spectrometry imaging is currently devoid of standardized protocols or commercially available products designed for system suitability testing of MSI platforms. Machine learning is an approach that can quickly and effectively identify complex patterns in data and use them to make informed classifications, but there is a technical barrier to implementing these algorithms. Here we package the machine learning algorithms into a user-friendly interface to make community-wide implementation of this protocol possible.

Methods

The software package is built entirely in the Python language using the PySimpleGUI library for the construction of the interface, Pandas and Numpy libraries for data formatting and manipulation, and the Scikit-Learn library for the implementation of machine learning algorithms. Training data is collected on an instrument under clean and compromised conditions that can then be used to evaluate model performance and to train models prior to interrogating unknown samples before, during, or after experiments.

Results

Detailed instructions are provided for the effective use of the SLICE-MSI software package to use machine learning to evaluate instrument condition of MSI platforms. File formatting and generalizable steps are clearly described to make the implementation of this package easy for multiple labs and different MSI platform configurations.

Conclusions

In this protocol, we demonstrate SLICE-MSI, a machine learning graphical user interface for efficient and easy implementation of QC instrument classification of mass spectrometry imaging platforms.

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引用次数: 0

Systematic Analysis of the Chemical Components of Gentiana urnula Harry Sm Using SIRIUS and Liquid Chromatography High-Resolution Mass Spectrometry

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-02-17 DOI: 10.1002/rcm.10005

Zhihong Yan, Jing Ning, Zhen Luo, Dongfang Li, Huiyu Wang, Xiaoyu Xie

Rationale

Gentiana urnula Harry Sm is a frequently utilized traditional Chinese medicine (TCM) with applications in the treatment of a range of ailments including jaundice, gastrointestinal ulcers, and influenza. Despite its widespread uses, there is a lack of comprehensive researches on the chemical composition.

Methods

This study integrated SIRIUS, quantitative structure-retention relationship (QSRR), and liquid chromatography high-resolution mass spectrometry (LC-HRMS) to identify the compounds in Gentiana urnula Harry Sm.

Results

A total of 213 compounds were identified with high confidence based on retention time (t_R), MS¹, and MS/MS. Among the 213 compounds, 26 compounds were positively identified firstly in Gentiana urnula Harry Sm. More than 5000 compounds were classified based on MS/MS. Spatial distribution revealed the similarities in compound between roots and stems, while differences were observed between leaves and flowers.

Conclusions

This study lays the foundation for further investigations into the biological activity and pharmacological mechanism of Gentiana urnula Harry Sm.

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引用次数: 0

Part A: Implementing an Analyte Panel and Sampling Protocol for Quality Control in Mass Spectrometry Imaging

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-02-17 DOI: 10.1002/rcm.9993

Quinn Mills, Russell R. Kibbe, Alexandria L. Sohn, Andrew J. Percy, Krista Backiel, David C. Muddiman

Rationale

While quality control (QC) and system suitability testing (SST) methods are commonly employed in mass spectrometry, the field of mass spectrometry imaging (MSI) currently lacks any universally accepted QC/SST protocols. These methods can prevent the loss of precious samples due to suboptimal instrument conditions and/or data quality, but they are more challenging to implement on MSI platforms. Herein, a panel of analytes is conveniently analyzed in a setup that reflects a typical MSI imaging experiment, and guidance is provided for downstream QC/SST evaluation.

Methods

The analyte panel will be commercially available and consists of three pairs of unlabeled (NAT) analytes and their stable isotope–labeled (SIL) analogues; a deviation from the standard procedure is also included, which incorporates a polymer to expand m/z coverage. The NAT three-plex (or four-plex with the added polymer) is analyzed as a droplet on a slide, and the SIL three-plex is doped into the electrospray solvent, isolating the NAT and SIL compounds to different source components. Datasets are collected on clean and compromised instruments to inform QC/SST software and later evaluate instrument conditions or isolated metrics of data quality.

Results

A procedure was created for QC/SST analysis on MSI platforms, which can be optionally paired with the freely available software Supervised Learning for Instrument Classification and Evaluation for Mass Spectrometry Imaging (SLICE-MSI) to classify the condition of the instrument. The SIL data may be monitored separately during imaging experiments for continuous evaluation of electrospray stability. The protocol highlights areas that may be adapted for other ionization sources for widespread use.

Conclusions

The protocol described herein uses a panel of NAT and SIL compounds to offer an objective and accurate determination of QC/SST on MSI platforms.

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引用次数: 0

Improved Protective Effects and Pharmacokinetics of Huperzine A Derivative H14 in Soman Poisoning: A Comparative Study With Huperzine A in Rats

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-02-15 DOI: 10.1002/rcm.9995

Guixiang Yang, Yalan Cui, Xingxing Zong, Qian Jin, Yi Zhang, Liqin Li, Dongxin Liu, Xuejun Chen, Chen Wang, Jingchen Wei

Rationale

N-[2-Hydroxy-3,5-dimethylbenzilidene]-Hup A (H14) is a derivative of huperzine A (Hup A) that demonstrates superior protective effects against soman (GD) compared to Hup A. This study aims to evaluate the protective efficacy of H14 pretreatment against GD in rats and to provide an analytical framework for the pharmacokinetic evaluation of H14 in experimental animals.

Methods

The study employed protective ratios (PR) as an evaluation criterion to assess the efficacy of H14 and Hup A in preventing GD in vivo. Liquid–liquid extraction techniques were utilized to extract H14 and its metabolite, Hup A, from plasma. The extracted plasma samples were then analyzed using an ultra-high-performance liquid chromatography–tandem mass spectrometry (UHPLC–MS/MS) method for the simultaneous quantification of H14 and Hup A.

Results

The PR values for the 6- and 12-h Hup A groups were 1.26 and 1.08, respectively. In contrast, the 6, 12, and 24-h H14 groups demonstrated PR values of 2.81, 1.98, and 1.18, respectively, indicating extended protective capabilities compared to Hup A. All validation parameters for the UHPLC–MS/MS method, including linearity, specificity, precision, accuracy, matrix effect, and stability, met the acceptance criteria established by FDA guidelines. The pharmacokinetic analysis indicates that H14, after conversion to Hup A in vivo, significantly extends the duration of Hup A concentrations in the body, leading to more effective prevention of GD poisoning compared to Hup A alone.

Conclusions

H14 demonstrates superior efficacy in preventing GD poisoning compared to Hup A. Furthermore, this analytical approach offers a reliable and efficient method for the pharmacokinetic evaluation of H14 in experimental animals.

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引用次数: 0

Covalent Organic Framework Nanofilm-Assisted Laser Desorption Ionization Mass Spectrometry for the Determination of Benzophenone Derivatives in Personal Care Products

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-02-14 DOI: 10.1002/rcm.10009

Ling Yan, Wenjun Zheng, Zian Lin

Rational

Benzophenone derivatives, commonly used as UV filters in personal care products (PCPs), are widely prevalent and raise concerns due to their endocrine-disrupting effects. Sensitive and efficient analytical methods are in demand for their detection. In this study, we developed a TAPB-DMTP-covalent organic framework (COF) nanofilm-assisted laser desorption ionization mass spectrometry (LDI-MS) method for the quantitative analysis of 2,4-dihydroxybenzophenone (BP-1) in PCPs.

Methods

The TAPB-DMTP-COF nanofilm was synthesized on indium tin oxide (ITO) glass and utilized as an LDI-MS substrate. The performance of TAPB-DMTP-COF nanofilm-assisted LDI-MS for analyzing small molecules (e.g., benzophenone derivatives, phthalates, amino acids, sugars, and nucleosides) was compared to conventional organic matrices (α-cyano-4-hydroxycinnamic acid [CHCA], 2,5-dihydroxybenzoic acid [DHB], and sinapinic acid [SA]). The reproducibility, salt resistance, sensitivity, and stability of the method were further evaluated. Finally, the technique was applied to quantify BP-1 in PCPs.

Results

The TAPB-DMTP-COF nanofilm-assisted LDI-MS provided stronger mass spectral signals and cleaner backgrounds for small molecules compared to CHCA, DHB, and SA. The method exhibited high reproducibility (RSD = 6.10%) and stability for up to 30 days. BP-1 in PCPs was quantified with excellent linearity (1–20 μg/mL, r = 0.9993), a low detection limit (0.3 μg/mL), and recovery rates of 94.2%–104.4%, demonstrating the potential of TAPB-DMTP-COF nanofilm for sensitive and reliable small-molecule analysis.

Conclusion

TAPB-DMTP-COF nanofilm-assisted LDI-MS offered the advantages of rapid analysis, clean backgrounds, and reproducibility for detecting small molecules, including benzophenone derivatives. This method successfully quantified BP-1 in PCPs, highlighting its suitability for analyzing complex samples.

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引用次数: 0

Assessing Matrix and Nonmatrix, Single, and Multipoint Calibration of Trace Elements Using LA-ICP-MS on a Tropical Speleothem

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-02-10 DOI: 10.1002/rcm.9983

Natasha Sekhon, Annabelle Gao, Soumen Mallick, Judson W. Partin, M. Bayani Cardenas, Daniel E. Ibarra

Rationale

Suites of trace elements are routinely used in speleothems as proxies to understand periods of past climate change. Laser ablation techniques are regularly implemented to acquire high resolution (50-μm) trace element concentrations in carbonate archives for paleoclimatology. There exists limited research investigating Laser Ablation-Inductively Coupled Plasma-Mass Spectrometry (LA-ICP-MS) protocols using speleothem samples. This study investigates the difference between using matrix (carbonate) and nonmatrix (silicate) matched reference materials and the utility of 1-point versus multiple point calibration curves.

Methods

Following an extensive review of published literature on speleothem LA-ICP-MS analyses, we conducted two laser ablation experimental runs 8 months apart on a 2.7-cm section of a natural speleothem using matrix and nonmatrix matched reference materials. We used a 193-nm wavelength Analyte G2 laser attached to a X-Series-2 ICP-MS, a silicate reference material, and three carbonate reference materials. Next, we calculated concentrations using a 1-point calibration curve, a 2-point calibration curve, and a 3-point calibration curve.

Results

The analysis of matrix and nonmatrix matched reference materials demonstrates that the trends of trace elements/Ca are minimally impacted by the matrix material of the standard. We also show that 2- and 3-point calibration curves bracket the range of sample concentrations compared to a 1-point (silicate) calibration curve. The calculated cave-air temperatures using Mg/Ca concentrations fall within error of each other regardless of the calibration curve approach applied.

Conclusions

Our experiments provide a proof of concept on the conventional setup of standards during LA-ICP-MS speleothem analysis. We suggest the use of at minimum a 2-point (silicate plus carbonate or carbonates) calibration curve that crucially bracket the range of sample concentrations rather than relying on a 1-point silicate standard that does not bracket the sample concentration. Finally, our results have implications for both speleothem studies that use LA-ICP-MS analytical techniques and additional carbonate archives.

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引用次数: 0

Exploration of Active Substances and Its Potential Mechanism of Gancao Fuzi Decoction on Inflammatory Based on Metabolomics and Network Pharmacology

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-02-10 DOI: 10.1002/rcm.10007

Wei Geng, Shuang Liu, Hongjing Dong, Buddhika Niroshie Perumpuli Arachchige, Dongmei Qi, Xiao Wang

Gancao Fuzi decoction (GCFZT) is a traditional Chinese formula, which has been commonly used in clinical practice to treat inflammatory diseases. However, the active substance of GCFZT in the treatment of inflammation is not fully clarified. In this study, we used orthogonal experiments to design different GCFZT formulations, resulting in a total of 16 GCFZT formulations. Subsequently, UPLC-Q-TOF-MS/MS was used to analyze the chemical composition of different formulations, and the anti-inflammatory activity differences of these formulations were evaluated through an LPS-induced RAW264.7 inflammatory cell model. Combined with machine learning algorithms such as PLS-DA and RF, four main active substances in GCFZT were screened. Finally, network pharmacology techniques were used to investigate the potential anti-inflammatory mechanisms of these main active substances, and the results showed that GCFZT mainly regulates the expression of core targets such as ALOX5, NFKB1, and TLR4 through main active substances such as chlorogenic acid, riboflavin, and formononetin, thereby affecting the NF kappa B signaling pathway, the Toll-like receptor signaling pathway, and the Th17 cell differentiation. This study provides a reference for the anti-inflammatory mechanism of GCFZT and a scientific basis for its clinical application.

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引用次数: 0

Molecular Structure and Mass Spectral Data Quality-Driven Processing of High-Resolution Mass Spectrometry for Quantitative Analysis.

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-02-10 DOI: 10.1002/rcm.10000

Fabien Fontaine, Luca Morettoni, Ken Anderson, Bernard Choi, Ismael Zamora, Kevin P Bateman

Rationale: LC-MS-based quantification is traditionally performed using selected or multiple reaction monitoring (SRM/MRM) acquisition functions on triple quadrupole (QQQ) instruments resulting in both high sensitivity and selectivity. This workflow requires a previously identified reaction or transition from a precursor ion to a fragment ion to be monitored to obtain the needed selectivity for the compound of interest. High-resolution mass spectrometry (HRMS) has long sought to be a viable alternative for quantitatipve workflows but has been unable to broadly compete, mainly due to the lack of suitable data processing software.

Methods: The approach we developed agnostically and automatically identifies all ions related to the compound being analyzed in both the MS and MSMS data, acquired with data-dependent or data-independent methods. The algorithm automatically selects optimal parameters (ion extraction window, ions to sum, etc.) to provide the best overall method to meet the acceptance criteria defined by the user (accuracy/precision).

Results: The results obtained are directly compared to QQQ data collected from the same set of samples and show that the automated HRMS approach is as good as and, in some cases, better than the traditional QQQ approach in terms of selectivity, sensitivity, and dynamic range.

Conclusions: This new methodology enables the use of generic methods for data collection for quantitative analysis using high-resolution mass spectrometry. With this approach, data collection is faster, and the processing algorithm provides quality equal to or better than the current QQQ methodology. This enables an overall reduction in cycle time and improved assay performance versus current HRMS-based quantitative analysis as well as traditional QQQ workflows.

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引用次数: 0

A Novel Method to Determine the Carbon Isotopic Composition of Inositol Hexaphosphate (Phytate) in Soil by Gas Chromatography–Combustion–Isotope Ratio Mass Spectrometry

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-02-09 DOI: 10.1002/rcm.9998

V. Sarangi, M. Spohn

Rationale

Understanding the decomposition of inositol hexaphosphate (phytate), the dominant form of organic phosphorus (OP) in soil, is vital for studying phosphorus (P) cycling in terrestrial ecosystems. However, the lack of multiple stable P isotopes complicates the study of phytate dynamics under natural conditions and over long periods.

Methods

A novel method is presented to determine the carbon isotopic composition of inositol in phytate using compound-specific isotope analysis. For this purpose, phytate was extracted from soil and purified via ion exchange chromatography, followed by dephosphorylation, derivatization, and analysis using GC-MS and GC-C-IRMS. Pure compounds were also analyzed to assess protocol efficiency, identify isotopic fractionations, and apply isotopic corrections due to derivatization.

Results

Phytate extracted from soil samples was identified using GC-MS chromatograms. Replicate analyses of the pure compounds indicated that the protocol is highly reproducible. The carbon isotopic composition (δ¹³C) showed a high reproducibility, with values varying by less than 0.5‰ and with no detectable isotopic fractionation during sample preparation. The δ¹³C values of phytate in soil samples reflected the dominant vegetation type (C₃ or C₄) growing at the study site.

Conclusions

This study offers a novel approach of determining δ¹³C values of inositol of phytate in environmental samples, offering new opportunities to investigate and quantify OP dynamics based on stable carbon isotopes.

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引用次数: 0