Rapid Communications in Mass Spectrometry最新文献_第8页

Exploring the Fragmentation of Sodiated Species Involving Covalent-Bond Cleavages for Metabolite Characterization. 探索涉及共价键切割的碱化物种的碎片，用于代谢物表征。

IF 1.7 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-09-08 DOI: 10.1002/rcm.10133

Annelaure Damont, Ekaterina Darii, Chenqin Cao, Anaïs Legrand, Alain Perret, Sylvain Dechaumet, Amina S Woods, Christophe Junot, Jean-Claude Tabet, François Fenaille

Rationale: Electrospray (ESI), the most popular desorption/ionization technique used in mass spectrometry-based metabolomics, generates both protonated and deprotonated molecules, as well as adduct ions, sodium being the most frequent monoatomic cation entering their composition. With the spread and generalization of untargeted data-dependent and independent tandem mass spectrometry experiments, considering product ion spectra of sodium-containing entities appears relevant to complement fragmentation information of their protonated and deprotonated counterparts.

Methods: Solutions of pure standards, mainly amino and organic acids, were prepared at 1 μg/mL and injected either by direct infusion or by flow-injection prior to ESI-MS/MS analysis. Product ion spectra of (de)protonated and sodiated molecules were recorded both in positive and negative modes on Orbitrap instruments under both non-resonant and resonant excitation conditions. Various normalized collision energies (NCE) were applied and the resulting collisional spectra were analyzed.

Results: Examination of the resulting collisional spectra clearly revealed that fragmentation of sodiated ion species may produce spectra significantly different from [M + H]⁺ or [M - H]^-. They can be highly informative and result from specific fragmentation mechanisms based on covalent bond cleavages (CBCs) compared to protonated or deprotonated molecules. These specific CBCs involving sodium retention either in product ions or in neutral losses have been investigated and seem to occur when the sodium cation is involved in an ion-ion type interaction within the structure.

Conclusions: Overall, we show, using representative examples of biologically relevant metabolites, the benefits of considering MS/MS data generated from sodiated entities, in addition to [M + H]⁺ and [M - H]^- collisional data, to improve metabolite identification. The differentiation of four positional isomers is a striking illustration of the power of fragmentation information obtained with species of the [M - 2H + Na]^- form. Considering the number of metabolites featuring chemical groups capable of interacting with Na⁺, systematic integration of these data into annotation workflows should be considered.

原理：电喷雾（ESI）是最流行的解吸/电离技术，用于基于质谱的代谢组学，产生质子化和去质子化分子，以及加合离子，钠是最常见的单原子阳离子进入它们的组成。随着非靶向数据依赖和独立串联质谱实验的普及和推广，考虑含钠实体的产物离子谱似乎与补充其质子化和去质子化对应物的碎片化信息有关。方法：制备以氨基酸和有机酸为主的纯标准液，浓度为1 μg/mL，采用直注或流动注射两种方式注射，然后进行ESI-MS/MS分析。在非共振和共振激发条件下，在Orbitrap仪器上记录了（去）质子化和碱化分子在正负模式下的生成物离子谱。应用了各种归一化碰撞能量（NCE），并对得到的碰撞谱进行了分析。结果：对碰撞光谱的检查清楚地表明，固化离子的破碎可能产生与[M + H]+或[M - H]-明显不同的光谱。与质子化或去质子化分子相比，它们是基于共价键裂解（CBCs）的特定断裂机制而产生的，具有很高的信息量。这些特定的CBCs涉及钠在产物离子或中性损失中的保留，并且似乎发生在钠阳离子参与结构内离子-离子型相互作用时。结论：总的来说，我们通过生物学相关代谢物的代表性例子表明，除了[M + H]+和[M - H]-碰撞数据外，考虑从中介实体生成的MS/MS数据可以改善代谢物鉴定。四种位置异构体的分化是[M - 2H + Na]-形式的物种获得的碎片信息的力量的一个引人注目的说明。考虑到具有能够与Na+相互作用的化学基团的代谢物的数量，应该考虑将这些数据系统地集成到注释工作流程中。

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引用次数: 0

An Optimized Method for Extraction and Detection of Polycyclic Aromatic Hydrocarbons in Soil/Sediment—Based on Gas Chromatography–Tandem Mass Spectrometry 基于气相色谱-串联质谱法的土壤/沉积物中多环芳烃提取与检测优化方法

IF 1.7 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-09-07 DOI: 10.1002/rcm.10115

Ling Wen, Chao Ma, Xiaoli Fu, Yulin Qi, Dietrich A. Volmer

引用次数: 0

Chemical Profiling of Chixiaodou Danggui San Using Liquid Chromatography–Tandem Mass Spectrometry With Data Mining Strategy 基于数据挖掘的液相色谱-串联质谱分析赤小豆当归散的化学性质

IF 1.7 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-09-04 DOI: 10.1002/rcm.10134

Ji Chen, Ting Tan, Yun Luo

Rationale

Chixiaodou Danggui San (CDS), composed of Vignae semen (VS) and Angelicae sinensis radix (ASR), has been utilized for the treatment of hemorrhoids in China. However, the chemical profiling of CDS remains insufficiently explored. Therefore, it is necessary to establish an accurate and rapid method for the chemical profiling of CDS.

Methods

The structure elucidation of natural products using ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UHPLC-QTOF-MS/MS), despite its exceptional capabilities, remains limited due to the complexity of mixtures containing hundreds of compounds. In this study, we utilized the UHPLC-QTOF-MS/MS in conjunction with data mining strategy, incorporating diagnostic fragment ions (DFIs) and neutral loss (NL), for the rapid classification and identification of compounds in CDS.

Results

Consequently, 97 chemical compositions were tentatively characterized, comprising 31 flavonoids, 25 triterpenoid saponins, 11 fatty acids, 10 chlorogenic acids, and 20 others. Out of these, 13 were verified using authentic standards. Twenty-one triterpenoid saponins were tentatively characterized as new compounds, which need to be purified, and were identified by NMR data. It is noteworthy that flavonoids and triterpenoid saponins are exclusive to VS, chlorogenic acid is unique to ASR, while fatty acids and other compounds are present in both VS and ASR.

Conclusions

Our findings represent a crucial step in elucidating the active compounds in CDS for the treatment of hemorrhoids.

赤消豆当归散（CDS）是由枳实（VS）和当归（ASR）组成，在中国被用于治疗痔疮。然而，CDS的化学谱分析仍然没有得到充分的探索。因此，有必要建立一种准确、快速的CDS化学谱分析方法。方法利用超高效液相色谱-四极杆飞行时间串联质谱法（UHPLC-QTOF-MS/MS）对天然产物进行结构分析，尽管具有出色的能力，但由于含有数百种化合物的混合物的复杂性，仍然受到限制。在本研究中，我们利用UHPLC-QTOF-MS/MS结合数据挖掘策略，结合诊断片段离子（dfi）和中性损失（NL），对CDS中的化合物进行快速分类和鉴定。结果共鉴定出97种化学成分，其中黄酮类化合物31种，三萜皂苷25种，脂肪酸11种，绿原酸10种，其他化合物20种。其中，13项采用真实标准进行了验证。21个三萜皂苷被初步鉴定为新化合物，需要进行纯化，并通过NMR数据进行了鉴定。值得注意的是，黄酮类和三萜皂苷是紫花苜蓿所特有的，绿原酸是紫花苜蓿所特有的，脂肪酸等化合物在紫花苜蓿和紫花苜蓿中都存在。结论：我们的发现为阐明CDS治疗痔疮的活性化合物迈出了关键的一步。

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引用次数: 0

Suzetrigine in Equestrian Sports: Optimized Extraction and LC-HRMS Detection Strategies 马术运动中的苏三嗪：优化提取及LC-HRMS检测策略

IF 1.7 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-09-04 DOI: 10.1002/rcm.10135

Meleparappil Muhammed Ajeebsanu, Shino Ann Koshy, Abdul Khader Karakka Kal, Michael Benedict Subhahar, Tajudheen K. Karatt, Moses Philip

Rationale

Suzetrigine, a recently approved Na_V1.8 sodium channel blocker, shows strong potential in the treatment of neurological, psychiatric, and pain-related conditions. Its peripheral selectivity enables effective pain management while avoiding central nervous system complications and addiction risks linked to opioid use. Following FDA approval in January 2025, concerns have emerged regarding its possible misuse for performance enhancement in sports, highlighting the need for reliable detection tools in doping control.

Methods

An analytical procedure was designed and validated to detect suzetrigine in equine urine and plasma. Different chromatographic columns, mobile phase compositions, and ionization modes were systematically tested. Extraction efficiency was evaluated using solid-phase extraction (SPE), liquid–liquid extraction (LLE), and dilute-and-inject techniques to identify the most suitable approach for sensitivity and recovery.

Results

Of the various chromatographic columns evaluated, the AQUA C18 column (3.0 μm, 4.6 × 150 mm) exhibited the best separation performance. Among the extraction techniques tested, LLE optimized at specific pH levels and solvent conditions consistently achieved superior recovery rates and lower limits of detection. The fully validated procedure, utilizing high-resolution mass spectrometry, demonstrated excellent sensitivity, reproducibility, and robustness, making it suitable for routine detection of suzetrigine in biological matrices.

Conclusions

The validated approach offers a reliable tool for doping control laboratories to detect suzetrigine in equestrian samples. Beyond equine testing, this protocol provides a methodological framework that can be extended to broader anti-doping programs, supporting the monitoring of emerging substances with misuse potential in sports.

Suzetrigine是最近批准的NaV1.8钠通道阻滞剂，在神经、精神和疼痛相关疾病的治疗中显示出强大的潜力。其外周选择性使有效的疼痛管理，同时避免中枢神经系统并发症和成瘾风险与阿片类药物的使用。在FDA于2025年1月批准后，人们开始担心它可能被滥用于提高运动成绩，这凸显了在兴奋剂控制中需要可靠的检测工具。方法设计并验证了马尿液和血浆中磺胺三嗪的检测方法。系统地测试了不同的色谱柱、流动相组成和电离模式。采用固相萃取（SPE）、液-液萃取（LLE）和稀释-注入技术对提取效率进行了评价，以确定最合适的提取方法的灵敏度和回收率。结果AQUA C18色谱柱（3.0 μm, 4.6 × 150 mm）的分离效果最好。在所测试的提取工艺中，在特定的pH和溶剂条件下优化的LLE提取工艺始终具有较高的回收率和较低的检出限。充分验证的程序，利用高分辨率质谱，表现出优异的灵敏度，再现性和稳健性，使其适用于常规检测生物基质中的苏三嗪。结论该方法为兴奋剂检测实验室检测马术运动员样本中的苏三嗪提供了可靠的工具。除马类检测外，该协议还提供了一个方法框架，可扩展到更广泛的反兴奋剂项目，支持监测体育运动中可能被滥用的新物质。

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引用次数: 0

Open-Source System Suitability: Mass Spectrometry Query Language Lab (MassQLab) 开源系统适用性：质谱查询语言实验室（MassQLab）

IF 1.7 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-09-02 DOI: 10.1002/rcm.10132

Heather L. Winter, Dylan Johnson, Alan K. Jarmusch

Rationale

Reproducible analytical instrumentation system performance is critical for mass spectrometry, particularly metabolomics, aptly named system suitability testing. We identified a need based on literature reports that stated only 2% of papers performed system suitability testing.

Methods

We report MassQLab, built upon open-source, vendor-agnostic software called the mass spectrometry query language (MassQL). MassQL, implemented in MassQLab, provides freedom for researchers to choose their analyte/s, mass spectrometry system (including liquid chromatography—mass spectrometry), and metrics of performance.

Results

In this report, we describe the use of MassQLab, demonstrate the construction of the required MassQL query, common metrics of performance (i.e., extracted ion chromatograms), uncommon metrics (i.e., MS/MS product ion spectra), and discuss insights gained about performance—including issues requiring correction prior to sample analysis.

Conclusions

MassQLab is a flexible solution for system suitability testing for mass spectrometry-based analytical measurements. Deficits in analytical performance, while unavoidable and rare, were noted prior to data collection and corrected. The open-source and adaptable nature of MassQLab will empower researchers and lead to improved implementation of system suitability testing.

原理：可重复分析仪器系统的性能对质谱分析至关重要，尤其是代谢组学，被恰当地命名为系统适用性测试。我们根据文献报告确定了需求，这些报告指出只有2%的论文执行了系统适用性测试。我们报告了MassQLab，它建立在开源的、与供应商无关的软件上，称为质谱查询语言（MassQL）。MassQL在MassQLab中实现，为研究人员提供了选择分析物/s、质谱系统（包括液相色谱-质谱）和性能指标的自由。在本报告中，我们描述了MassQLab的使用，演示了所需MassQL查询的构建，常见的性能指标（即提取的离子色谱图），不常见的指标（即MS/MS产物离子谱），并讨论了关于性能的见解，包括在样品分析之前需要纠正的问题。结论MassQLab是一个灵活的解决方案，用于基于质谱的分析测量的系统适用性测试。分析性能的缺陷，虽然是不可避免的和罕见的，但在数据收集和纠正之前被注意到。MassQLab的开源和适应性将赋予研究人员更多的权力，并改进系统适用性测试的实现。

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引用次数: 0

Integrative Analysis of Curcuma kwangsiensis Reveals Markers for Distinguishing Rhizome, Radix, and Non-Medicinal Parts via LDA-Based Classification 基于lda分类的姜黄根茎、根茎和非药用成分的综合分析

IF 1.7 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-09-01 DOI: 10.1002/rcm.10105

Qing Yang, Jiansang Wulu, Min He, Ming Chen, Zichang Liang, Juan Li, Jing Li, Zhifeng Zhang, Jianguang Zhang

Introduction

Curcumae Rhizoma (Ezhu) and Curcumae Radix (Yujin) are both derived from Curcuma kwangsiensis (CK), an important species in the Zingiberaceae family. They have different clinical applications in traditional Chinese medicine (TCM): The rhizome is mainly used for antitumor treatments, whereas the radix is known for antidepressant and cholagogic effects, both officially listed in the Chinese Pharmacopoeia. However, non-medicinal parts such as the aerial portions and fibrous roots are sometimes mixed in, leading to confusion in clinical formulation use.

Objective

This study aimed to analyze different parts of CK, including its rhizome (RHCK), radix (RACK), aerial parts (APCK), and fibrous root (FRCK) using inductively coupled plasma mass spectrometry (ICP-MS), ultra-high-performance liquid chromatography-quadrupole-electrostatic field Orbitrap high-resolution mass spectrometry (UPLC-Q Exactive Orbitrap-MS), and gas chromatography–mass spectrometry (GC-MS).

Methodology

These mineral elements of different parts in CK were determined by using (ICP-MS). The nonvolatile metabolites were achieved by UPLC-Q Exactive Orbitrap-MS, and the volatile metabolites were identified by GC-MS. Statistical analysis, including principal component analysis (PCA) and orthogonal partial least-squares discriminate analysis (OPLS-DA) model, was used to classify different parts of CK based on mineral elements and metabolites. Furthermore, linear discriminant analysis (LDA) was utilized to effectively differentiate the different parts by analyzing the data.

Results

In total, 26 mineral elements, 738 nonvolatile metabolites, and 87 volatile metabolites were identified. Multivariate analysis revealed 14 mineral elements, 390 nonvolatile metabolites, and 42 volatile metabolites (VIP > 1) as potential markers. A LDA model effectively distinguished the four plant parts, achieving a classification accuracy of 95%.

Conclusion

These findings offer a practical strategy for accurately identifying and differentiating medicinal from non-medicinal parts of CK, reducing misidentification in TCM formulations and enhancing clinical safety.

莪术（Curcumae Rhizoma, Ezhu）和莪术（Curcumae Radix, Yujin）均源自姜科重要植物姜黄（Curcuma kwangsiensis， CK）。它们在中医中有不同的临床应用：根茎主要用于抗肿瘤治疗，而根茎则以抗抑郁和胆道作用而闻名，这两种作用都已被正式列入中国药典。然而，非药用部分，如空气部分和纤维根有时混合在一起，导致临床配方使用混乱。目的采用电感耦合等离子体质谱法（ICP-MS）、超高效液相色谱-四极静电场轨道阱高分辨率质谱法（UPLC-Q Exactive Orbitrap- ms）和气相色谱-质谱法（GC-MS）对黄菊花根茎（RHCK）、根茎（RACK）、根部（APCK）和纤维根（FRCK）等不同部位进行分析。方法采用ICP-MS法测定CK中不同部位的矿质元素。非挥发性代谢物采用UPLC-Q萃取轨道质谱法测定，挥发性代谢物采用气相色谱-质谱法测定。采用主成分分析（PCA）和正交偏最小二乘判别分析（OPLS-DA）模型，对CK不同部位的矿质元素和代谢物进行分类。此外，利用线性判别分析（LDA）对数据进行分析，有效区分不同部位。结果共鉴定出26种矿物元素、738种非挥发性代谢物和87种挥发性代谢物。多因素分析显示，14种矿物元素、390种非挥发性代谢物和42种挥发性代谢物（VIP > 1）是潜在的标志物。LDA模型有效地区分了四种植物部位，分类准确率达到95%。结论本研究结果为准确识别和区分黄芪的药用部位和非药用部位，减少中药配方中的误认，提高临床安全性提供了可行的策略。

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引用次数: 0

Molecular Organ Lysate Imprinting: For Precision Recognition and Analysis of Organ-Derived Proteins 分子器官裂解物印迹：用于器官来源蛋白的精确识别和分析

IF 1.7 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-08-27 DOI: 10.1002/rcm.10125

Jatinderpal K. Sandhu, Donald J. L. Jones, Colleen B. Maxwell, Charlotte L. Gwinnell, Geraldine Williams, Thong Huy Cao, Paulene A. Quinn, Leong L. Ng

Rationale

Molecular imprinting has emerged as a promising strategy to create custom imprints for precision recognition of proteins. This study proposes using dopamine polymers as a novel approach to enhance the retrieval of proteins from human plasma. Dopamine polymers possess adhesive properties due to their ability to form hydrophobic interactions, π-π, hydrogen bonding and van der Waals forces with various substrates; in this study, we have leveraged these adhesive properties to capture and retrieve proteins from complex biological samples.

Methods

We imprinted proteins derived from mouse heart lysate and evaluated the performance of the resulting molecularly imprinted polymer for retrieval of the human protein cardiovascular disease plasma samples.

Results

Our results demonstrated the retrieval of troponin T, fatty acid–binding protein, creatine kinase, lactate dehydrogenase, and myosin-binding protein C. This novel application of dopamine polymers in protein enrichment and analysis facilitates the discovery of novel biomarkers from complex matrices, such as plasma, and promotes deeper insights into complex biological processes.

Conclusions

This method, characterized by high specificity and stability, offers a new approach for the detection of low abundant proteins and provides a scientific basis for the future development of new diagnostic tools and personalized medical strategies.

基本原理分子印迹已经成为一种很有前途的策略来创建精确识别蛋白质的定制印迹。本研究提出使用多巴胺聚合物作为一种新的方法来增强从人血浆中提取蛋白质。多巴胺聚合物具有粘附性能，因为它们能够与各种底物形成疏水相互作用、π-π、氢键和范德华力；在这项研究中，我们利用这些粘附特性从复杂的生物样品中捕获和检索蛋白质。方法对从小鼠心脏裂解液中提取的蛋白进行印迹处理，并对所得分子印迹聚合物在人类心血管疾病血浆蛋白样品检索中的性能进行评价。我们的研究结果证明了肌钙蛋白T、脂肪酸结合蛋白、肌酸激酶、乳酸脱氢酶和肌球蛋白结合蛋白c的检索。多巴胺聚合物在蛋白质富集和分析中的新应用促进了从复杂基质（如血浆）中发现新的生物标志物，并促进了对复杂生物过程的更深入了解。结论该方法具有特异性和稳定性高的特点，为低丰度蛋白的检测提供了新的途径，为未来开发新的诊断工具和个性化医疗策略提供了科学依据。

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引用次数: 0

Stable Nitrogen Isotope Analysis of Amino Acids by Orbitrap Mass Spectrometry: Application for Extraterrestrial Samples 用轨道阱质谱法分析氨基酸的稳定氮同位素：在地外样品中的应用

IF 1.7 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-08-26 DOI: 10.1002/rcm.10127

O. M. McIntosh, A. A. Baczynski, M. Matney, H. L. McLain, K. K. Farnsworth, J. P. Dworkin, D. P. Glavin, J. E. Elsila, H. Xie, K. H. Freeman

Background

Obtaining isotopic data on soluble organic compounds, such as amino acids, in extraterrestrial samples is crucial for understanding their origins, prebiotic chemistry, and potential contamination. Conventional GC-IRMS requires grams of material to measure isotopic compositions, limiting the analysis of low-concentration organics in meteorites and other astromaterials. We present an Orbitrap-based method optimized for nitrogen isotopic analysis of amino acids.

Results

This method determines δ¹⁵N values for picomole quantities (< 150 pmol) with 3‰–8‰ precision and accuracy within 2‰ compared with elemental analysis. Our approach was validated using amino acid enantiomer standards and a CM2 Murchison meteorite sample. The Murchison results demonstrate that comparable precision can be achieved on analytes extracted from a total sample size representing less than 7% of the mass previously required for CSIA analysis of the same meteorite.

Significance

These results highlight the potential of Orbitrap mass spectrometry for δ¹⁵N measurements with less material and lower analyte concentrations. This technique improves our ability to trace the origins and synthetic pathways of amino acids, providing valuable insights into prebiotic chemistry and possible abiotic mechanisms for organic compound formation in primitive solar system materials. Nitrogen isotopes serve as a powerful tool for distinguishing biological from non-biological sources, aiding in the identification of contamination in meteoritic samples and improving the reliability of analyses involving rare extraterrestrial materials.

获取地外样品中可溶性有机化合物（如氨基酸）的同位素数据对于了解它们的起源、益生元化学和潜在污染至关重要。传统的GC-IRMS需要克数的材料来测量同位素组成，限制了对陨石和其他天体材料中低浓度有机物的分析。我们提出了一种优化的基于轨道阱的氨基酸氮同位素分析方法。结果与元素分析法相比，该方法测定皮摩尔量(< 150 pmol) δ15N值的精密度为3‰~ 8‰，准确度在2‰以内。我们的方法通过氨基酸对映体标准和CM2 Murchison陨石样本进行了验证。Murchison的结果表明，从总样本量中提取的分析物可以达到相当的精度，这些分析物的质量不到以前CSIA分析同一颗陨石所需质量的7%。这些结果突出了Orbitrap质谱法在较少的材料和较低的分析物浓度下测量δ15N的潜力。这项技术提高了我们追踪氨基酸起源和合成途径的能力，为原始太阳系物质中有机化合物形成的益生元化学和可能的非生物机制提供了有价值的见解。氮同位素是区分生物和非生物来源的有力工具，有助于查明陨石样品中的污染，并提高涉及稀有外星物质的分析的可靠性。

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引用次数: 0

Identification of In Vivo Components in Shiduqing Capsule Using High-Resolution Mass Spectrometry and Network Pharmacology-Based Analysis of Its Therapeutic Mechanisms Against Eczema 高分辨率质谱法鉴定十毒清胶囊体内成分及基于网络药理学的湿疹治疗机制分析

IF 1.7 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-08-26 DOI: 10.1002/rcm.10128

Shuang Li, Zhiyan Liu, Ping Sun, Ayiguzhali Yusun, Mo Sun, Chun Bao, Chenning Zhang

Rationale

Shiduqing Capsule, a clinically widely used Chinese patent medicine, is indicated for skin itching, dryness, and desquamation caused by blood deficiency with wind-dryness syndrome. However, the tissue distribution characteristics of its active components in vivo and its pharmacological mechanisms in treating eczema remain unclear. This study aims to identify the bioactive components of Shiduqing Capsule, characterize their in vivo tissue distribution patterns, and subsequently elucidate the underlying therapeutic mechanisms against eczema based on these findings.

Methods

This study employed high-resolution mass spectrometry (HRMS) coupled with the Global Natural Products Social Molecular Networking (GNPS) platform to comprehensively identify the chemical constituents of Shiduqing Capsule in vivo, while simultaneously characterizing their tissue-specific distribution profiles. Furthermore, network pharmacology approaches were utilized to systematically investigate the therapeutic mechanisms underlying Shiduqing Capsule's efficacy against eczema.

Results

Through systematic chemical composition analysis, 51 blood-absorbed components were identified in Shiduqing Capsule using advanced analytical techniques. Further GNPS-assisted mass spectrometry analysis revealed its predominant composition of flavonoids, lipids, terpenoids, and phenylpropanoids. Network pharmacology investigation demonstrated that the capsule's anti-eczema effects are mediated through critical pathways including TNF signaling and Th17 cell differentiation.

Conclusion

This study systematically analyzed the in vivo components of Shiduqing Capsule and their tissue distribution characteristics, while elucidating the underlying mechanisms of its therapeutic effects against eczema.

十毒清胶囊是临床上广泛使用的中成药，用于治疗血虚风燥证所致皮肤瘙痒、干燥、脱屑。然而，其有效成分在体内的组织分布特征及其治疗湿疹的药理机制尚不清楚。本研究旨在鉴定十毒清胶囊的生物活性成分，表征其体内组织分布模式，并在此基础上阐明其治疗湿疹的潜在机制。方法采用高分辨率质谱法（HRMS）结合全球天然产物社会分子网络（GNPS）平台，全面鉴定十毒清胶囊的体内化学成分，同时表征其组织特异性分布特征。利用网络药理学方法，系统探讨十毒清胶囊治疗湿疹的作用机制。结果采用先进的分析技术，对十毒清胶囊进行系统化学成分分析，鉴定出51种血吸收成分。进一步的gnps辅助质谱分析显示其主要成分为类黄酮、脂类、萜类和苯丙类。网络药理学研究表明，该胶囊的抗湿疹作用是通过TNF信号和Th17细胞分化等关键途径介导的。结论本研究系统分析了十毒清胶囊的体内成分及其组织分布特征，阐明了其治疗湿疹的作用机制。

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引用次数: 0

An Innovative Inter-Spectral Distance-Based Approach to Analyzing MALDI-TOF Mass Spectra of Closely Related Microbial Species 一种基于谱间距离的创新方法分析密切相关微生物物种的MALDI-TOF质谱

IF 1.7 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry

Pub Date : 2025-08-24 DOI: 10.1002/rcm.10121

Xutao Hu, Wen Liu, Xiaopeng Xing

Rationale: Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) is a highly efficient technique for microbial identification; however, the accuracy has always been a problem when identifying closely related microbial species. Improving spectral data identification algorithms is one of the key approaches to enhancing the discriminatory power and reliability of identification for the closely related species.

Methods: This study develops a dimensionality reduction method based on inter-spectral distance computation for the analysis of MALDI-TOF MS data. The method comprises four steps: average spectrum construction, peak matching, distance calculation, and spectral vectorization. We applied this method, along with the conventional principal component analysis (PCA) method, to a MALDI-TOF MS dataset of closely related microbial species. Binary classification experiments were conducted to compare the classification performance of the two methods, and multiclass classification experiments were conducted to evaluate the feasibility of the proposed approach for database construction.

Results: A systematic evaluation of the newly proposed distance-based method was conducted using MALDI-TOF mass spectral data from five pairs of closely related microbial species. The results indicated that this method effectively extracted spectral features and enabled accurate classification. It outperformed the conventional PCA method, and even other more sophisticated methods like LDA and t-SNE, in terms of both clustering performance and identification accuracy.

Conclusions: The findings suggest that the newly proposed distance-based dimensionality reduction algorithm (DbDRA) largely enhances the reliability of identifying closely related microbial species, highlighting its potential applicability in microbial identification using MALDI-TOF mass spectroscopy.

原理：基质辅助激光解吸/电离飞行时间质谱（MALDI-TOF MS）是一种高效的微生物鉴定技术；然而，在鉴定密切相关的微生物物种时，准确性一直是一个问题。改进光谱数据识别算法是提高近缘物种识别能力和可靠性的关键途径之一。方法：建立基于谱间距离计算的MALDI-TOF质谱降维方法。该方法包括平均光谱构建、峰值匹配、距离计算和光谱矢量化四个步骤。我们将该方法与传统的主成分分析（PCA）方法一起应用于密切相关微生物物种的MALDI-TOF MS数据集。通过二元分类实验比较两种方法的分类性能，通过多类分类实验评价所提方法构建数据库的可行性。结果：利用来自5对密切相关微生物物种的MALDI-TOF质谱数据，对新提出的基于距离的方法进行了系统评估。结果表明，该方法能有效提取光谱特征，实现准确分类。在聚类性能和识别精度方面，它优于传统的PCA方法，甚至优于LDA和t-SNE等更复杂的方法。结论：研究结果表明，新提出的基于距离的降维算法（DbDRA）在很大程度上提高了鉴定密切相关微生物物种的可靠性，突出了其在MALDI-TOF质谱微生物鉴定中的潜在适用性。

{"title":"An Innovative Inter-Spectral Distance-Based Approach to Analyzing MALDI-TOF Mass Spectra of Closely Related Microbial Species","authors":"Xutao Hu, Wen Liu, Xiaopeng Xing","doi":"10.1002/rcm.10121","DOIUrl":"10.1002/rcm.10121","url":null,"abstract":"<div>\u0000 \u0000 <p><b>Rationale:</b> Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) is a highly efficient technique for microbial identification; however, the accuracy has always been a problem when identifying closely related microbial species. Improving spectral data identification algorithms is one of the key approaches to enhancing the discriminatory power and reliability of identification for the closely related species.</p>\u0000 <p><b>Methods:</b> This study develops a dimensionality reduction method based on inter-spectral distance computation for the analysis of MALDI-TOF MS data. The method comprises four steps: average spectrum construction, peak matching, distance calculation, and spectral vectorization. We applied this method, along with the conventional principal component analysis (PCA) method, to a MALDI-TOF MS dataset of closely related microbial species. Binary classification experiments were conducted to compare the classification performance of the two methods, and multiclass classification experiments were conducted to evaluate the feasibility of the proposed approach for database construction.</p>\u0000 <p><b>Results:</b> A systematic evaluation of the newly proposed distance-based method was conducted using MALDI-TOF mass spectral data from five pairs of closely related microbial species. The results indicated that this method effectively extracted spectral features and enabled accurate classification. It outperformed the conventional PCA method, and even other more sophisticated methods like LDA and t-SNE, in terms of both clustering performance and identification accuracy.</p>\u0000 <p><b>Conclusions:</b> The findings suggest that the newly proposed distance-based dimensionality reduction algorithm (DbDRA) largely enhances the reliability of identifying closely related microbial species, highlighting its potential applicability in microbial identification using MALDI-TOF mass spectroscopy.</p>\u0000 </div>","PeriodicalId":225,"journal":{"name":"Rapid Communications in Mass Spectrometry","volume":"39 23","pages":""},"PeriodicalIF":1.7,"publicationDate":"2025-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144894456","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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