Journal of Chromatography A最新文献_第10页

3D printed clear resin stir bar sorptive extraction coupled with high performance liquid chromatography for trace chlorophenols analysis in environmental water samples

IF 3.8 2区化学 Q1 BIOCHEMICAL RESEARCH METHODS

Journal of Chromatography A

Pub Date : 2025-01-17 DOI: 10.1016/j.chroma.2025.465693

Ning Zhu , Zhichen Liu , Qiulin Zhang, Man He, Beibei Chen, Bin Hu

3D printing is an additive manufacturing technology based on digital model files. 3D printing has become a popular manufacturing tool in various fields. Stereolithography offers a series of advantages compared to its counterparts, such as smooth prints, appropriate resolution in all the axes, acceptable organic solvent compatibility and sufficient tightness to the flowing of solutions/solvents at moderate/high pressure. Thus, this work used stereolithography and clear resin (polymethyl methacrylate resin and epoxy resin) to prepare stir bars’ coatings, which reduced the size of the fabricated stir bar (1 mm) and no swelling property in organic solvents. In this work, three types of structures were designed as the coatings of stir bars, which were solid, discal, and lattice coatings with equal mass (0.13 g). Because of the largest surface area, lattice coatings were chosen to make clear resin stir bars. The clear resin stir bars were used for stir bar sorptive extraction and combined with high performance liquid chromatography to develop a new method, which was successfully applied to detect four chlorophenols in environmental water samples. Compared with the previous work using melt deposition modeling 3D printing, this work could print hollow structures with higher precision. The stir bars could have higher rotational speed (700 rpm vs 350 rpm), smaller desorption volume (500 μL vs 2 mL), and shorter extraction time (60 min vs 90 min). The stir bars also had excellent mechanical performance and long lifetimes of up to 160 times. LODs of this method were between 0.30 μg/L (2-CP) and 0.97 μg/L (2,4,6-TCP) (S/N = 3), which were below the concentration limits of surface water samples. Relative standard deviations of the stir bars were 1.4–3.9 % (n = 7, c = 10 μg/L).

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引用次数: 0

Phosphate removal from hydrogen peroxide solutions using the ion exchange resin IRA-400 利用IRA-400离子交换树脂去除过氧化氢溶液中的磷酸盐。

IF 3.8 2区化学 Q1 BIOCHEMICAL RESEARCH METHODS

Journal of Chromatography A

Pub Date : 2025-01-17 DOI: 10.1016/j.chroma.2025.465690

Luca Boschian, Andrea Culetic, Shuyan Liu, Simone Vincenzi

Accurate determination of nutrients in food is becoming increasingly important. Minerals and other trace elements can be determined by a variety of highly sensitive methods, but complete mineralization of the sample is essential for correct quantification. Hydrogen peroxide is a key reagent for destruction of organic matter in conjunction with sulfuric acid. Unfortunately, commercial hydrogen peroxide is often stabilized with phosphate containing substances in amounts that can severely impair downstream phosphate determination. We propose a method to reduce phosphate content of commercial hydrogen peroxide by using the ion exchange resin IRA-400. Results show that hydrogen peroxide treated with the resin has minimal loss in strength but only 10 % of the original phosphate content. Furthermore, scaling up of the method can potentially allow for treatment of higher volumes of hydrogen peroxide and more stringent binding conditions for production of hydrogen peroxide with even lower phosphate content.

准确测定食品中的营养成分变得越来越重要。矿物和其他微量元素可以通过各种高灵敏度的方法来测定，但样品的完全矿化是正确定量的必要条件。过氧化氢是与硫酸一起破坏有机物的关键试剂。不幸的是，商业过氧化氢通常与含有磷酸盐的物质稳定，其量会严重损害下游的磷酸盐测定。提出了一种利用IRA-400离子交换树脂降低工业过氧化氢中磷酸盐含量的方法。结果表明，过氧化氢处理后的树脂强度损失最小，但只有原来磷酸盐含量的10%。此外，扩大该方法的规模可以潜在地允许处理更大体积的过氧化氢和更严格的结合条件，以生产具有更低磷酸盐含量的过氧化氢。

引用次数: 0

Broad-spectrum affinity chromatography of SARS-CoV-2 and Omicron vaccines from ligand screening to purification

IF 3.8 2区化学 Q1 BIOCHEMICAL RESEARCH METHODS

Journal of Chromatography A

Pub Date : 2025-01-17 DOI: 10.1016/j.chroma.2025.465685

Jing Ma , Xiaoyan Dong , Yan Sun , Qinghong Shi

Emerging variants of SARS-CoV-2 pose great technological and regulatory challenges to vaccine manufacturing, especially in downstream processing. To address this dilemma, the development of broad-spectrum affinity chromatography for the purification of wild-type SARS-CoV-2 and its variants is crucial. We propose a comprehensive strategy to achieve this goal via the identification of high-affinity peptides by affinity selection of phage display and next-generation sequencing (NGS) and the evaluation of chromatographic performance. Two peptides targeting the angiotensin-converting enzyme 2 (ACE2)-binding motif on the receptor-binding domain (RBD), HFVKTPARWAWG (SP-HFV) and HYRTSHWHHLLG (SP-HYR), were obtained from the most abundant sequences of the enriched phage library. They exhibited nanomolar affinity for the RBD and trimeric spike protein (Trimer S), and had broad-spectrum affinity for all the RBDs from the variants. Molecular dynamics simulations revealed the different binding regions of SP-HFV and SP-HYR in the ACE2-binding motif and key residues contributing to binding. After SP-HYR was coupled onto agarose matrices, chromatographic results showed that the RBD and Trimer S from the wild-type and Omicron variant could be adsorbed at pH 6.0–6.5 and eluted by increasing the salt concentration, exhibiting broad-spectrum and mild-elution characteristics of affinity chromatography. Finally, the affinity chromatography was applied for the purification of inactivated SARS-CoV-2 and Omicron vaccines, affording high yields (84.5–93.0 %) and purities (81.3–98.0 %), and great resistance to harsh cleaning-in-place in 20 cycles. This work clearly demonstrated the commercial potential of broad-spectrum affinity chromatography for vaccine purification to address the rapid variation of pathogenic viruses.

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引用次数: 0

Dispersion properties of triply periodic minimal surface stationary phases for LC: The case of superficial adsorption LC三周期最小表面固定相的分散特性：表面吸附的情况。

IF 3.8 2区化学 Q1 BIOCHEMICAL RESEARCH METHODS

Journal of Chromatography A

Pub Date : 2025-01-17 DOI: 10.1016/j.chroma.2025.465676

Carolina Lauriola , Claudia Venditti , Gert Desmet , Alessandra Adrover

The exact moment method for the determination of the dispersion tensor in retentive porous media has been adopted to compute the dispersion coefficients, the plate height curves and the kinetic performance factors of eight different 3D printable stationary phases based on triply periodic minimal surfaces (TPMS). The two cases in which the stationary phase is impermeable (hydrodynamic dispersion) or superficially retentive have been analyzed in detail. The Carman–Kozeny relationship between permeability

K_{v}

, hydraulic diameter

d_{h}

and hydrodynamic tortuosity

τ

holds true for all the geometries investigated with a unique shape coefficient

K_{0}

. The analysis of plate height curves indicates that best performing geometries are associated with lower values of the effective diameter

d_{eff}

, and thus lower values of permeability. When compared in terms of kinetic performance factor, the best performing geometries are those characterized by lower tortuosity and higher coefficient of uniformity

δ

of the axial velocity field. Among all the geometries investigated, sheet-based Gyroid and Primitive are the best performing, both in terms of maximum kinetic performance factor

e_{c, m a x} \in (1, 1.4)

and in terms of column void time

t_{0} \in (0.4 s, 1.6 s)

for

Δ P = 500

bar.

采用确定保留多孔介质中色散张量的精确矩法，计算了基于三周期极小面（TPMS）的8种不同3D打印固定相的色散系数、板高曲线和动力学性能因子。详细分析了固定相不渗透（水动力分散）和表面保留的两种情况。渗透率Kv、水力直径dh和水动力弯曲度τ之间的卡门-科泽尼关系适用于所有具有独特形状系数K0的几何形状。板高曲线分析表明，效果最好的几何形状与较低的有效直径值相关，因此渗透率也较低。在动力学性能因子方面，具有较低弯曲度和较高轴向速度场均匀性系数δ的几何形状表现最好。在所研究的所有几何形状中，基于板材的Gyroid和Primitive在最大动力学性能因子ec （max∈(1,1.4)）和柱空隙时间t0∈(0.4s,1.6s) （ΔP=500 bar）方面表现最好。

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引用次数: 0

Advanced lipidomics using UHPLC-ESI-QTOF-MS/MS reveals novel lipids in hibernating syrian hamsters

IF 3.8 2区化学 Q1 BIOCHEMICAL RESEARCH METHODS

Journal of Chromatography A

Pub Date : 2025-01-17 DOI: 10.1016/j.chroma.2025.465692

Carolina Gonzalez-Riano , Gonzalo León-Espinosa , Mamen Regalado-Reyes , Antonia García , Javier DeFelipe , Coral Barbas

Mammalian hibernation offers a unique model for exploring neuroprotective mechanisms relevant to neurodegenerative diseases. In this study, we employed untargeted lipidomics with iterative tandem mass spectrometry (MS/MS) to profile the brain lipidome of Syrian hamsters across different hibernation stages: late torpor, arousal, and euthermia (control). Previously, a lipid species identified as methyl-PA(16:0/0:0) showed a significant increase during torpor, but its precise structure was unresolved due to technological constraints. Leveraging iterative MS/MS and advanced lipid annotation tools (LipidAnnotator and MS-DIAL), we accurately annotated 377 lipid species, including the re-identification of methyl-PA(16:0/0:0) as methylated lysophosphatidic acid (PMeOH 16:0/0:0). This reannotation led to the discovery of two additional lipids during torpor: PMeOH 18:0/0:0 and PMeOH 18:1/0:0. Verification involved manual inspection of MS/MS spectra and Kendrick Mass Defect plots. The lipid alterations observed during torpor suggest biochemical adaptations to maintain membrane fluidity and protect against oxidative stress under hypothermic conditions. Elevated levels of PMeOH lipids and their lyso-forms may play roles in cell survival signalling. Additionally, a decrease in phosphatidic acid species and an increase in diacylglycerol species imply a metabolic shift favouring diacylglycerol production, potentially activating protein kinase C signalling pathways. The increased levels of monogalactosyl diglyceride lipids during torpor suggest a role in neuroprotection by enhancing oligodendrocyte function and myelination. Our comprehensive lipidomic profiling provides detailed insights into lipid dynamics associated with hibernation and underscores the potential of advanced MS/MS methodologies in lipidomics for developing therapeutic strategies against neurodegenerative diseases.

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引用次数: 0

Does column length still matter? A case study of the effect of column length on resolution of therapeutic oligonucleotides.

IF 3.8 2区化学 Q1 BIOCHEMICAL RESEARCH METHODS

Journal of Chromatography A

Pub Date : 2025-01-16 DOI: 10.1016/j.chroma.2025.465687

Dwight R Stoll, Ajit Ghimire, Matthew J Sorensen, Todd D Maloney

As the importance of therapeutic oligonucleotides (ONs) continues to grow in the pharmaceutical industry, the importance of high performing analytical methods needed to characterize them also grows. The characteristics of these molecules (e.g., highly charged phosphate backbone, and small but important modifications such as methylation and fluorination) make them difficult to analyze thoroughly using conventional liquid chromatography (LC) conditions. Recently, other research groups have been emphasizing the utility of ultra-short (<< 50 mm) columns for proteins and other large biomolecules, and have remarked that long columns only add unnecessary peak dispersion without providing additional resolution over short columns. These statements naturally call into question the long-established theory for small molecule LC separations that asserts that separation performance is maximized by working at the highest available operating pressure, and then choosing the longest column possible while working at the van Deemter optimum flow rate. This apparent contradiction in turn raises the question - for which types of large biomolecule does the established chromatographic theory no longer apply? In this study we have carried out experiments and calculations aimed at answering this question for ion-pairing reversed-phase separations of therapeutic ONs with masses on the order of 6 kDa. This included measuring isocratic plate heights for these molecules after establishing an empirical relationship between retention, mobile phase composition, and flow rate, because retention of the ONs is extremely sensitive to pressure (20 % increase in k per bar pressure drop), and thus retention varies with flow rate at a constant mobile phase composition. After taking these factors into account, we find that resolution of the oligonucleotides does increase with the square root of column length, as predicted by the well-established theory for small molecules. However, we also find that this relationship is only found when the gradient slope is held constant while varying the column length, and that if this is not done it is actually possible to observe that resolution decreases with increasing column length. Thus, the design of experiments used to evaluate the role of column length in separation performance is critical. In addition to the importance of these findings to development of LC methods for ON separations in general, they will be especially impactful in two-dimensional (2D) separations of ONs where there is more or less freedom to choose parameters from a wide range of possibilities depending on the mode of 2D separation that is used.

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引用次数: 0

A solvent-free thermal desorption-gas chromatography-tandem mass spectrometry method (TD-GC-MS/MS) for the determination of polycyclic aromatic hydrocarbons in gas phase airborne samples.

IF 3.8 2区化学 Q1 BIOCHEMICAL RESEARCH METHODS

Journal of Chromatography A

Pub Date : 2025-01-16 DOI: 10.1016/j.chroma.2025.465689

Ping Wang, Zhong-Min Wang, Jeff Wagner, Kazukiyo Kumagai

A solvent-free, thermal extraction method for analysis of polycyclic aromatic hydrocarbons (PAHs) in gas phase airborne samples was developed. A fully automated thermal desorber (TD) coupled with highly selective and sensitive gas chromatography-tandem mass spectrometry (GC-MS/MS) was used to determine the concentration of trace level PAHs. Air sampling was conducted to tune the sampling and analytical conditions. Various instrument operating parameters such as sorbent tube desorption temperature/time, cold trap desorption temperature/time, outlet split ratio, tube storage stability, as well as air sampling flow rate and time were tested to optimize the analytical conditions. Method performance showed linearity in broad range (0.01 to 10 ng) with regression coefficients of external calibration curves (R²) >0.998 for all targeted PAHs. Method detection limit (MDL) was between 0.01-0.05 ng per tube. The method precision (<20 %) and accuracy were also satisfactory, obtaining quantitative recoveries (mean values between 80 and 120 %). The method has been applied for both outdoor and indoor air analysis. Small volume of air sample (<144 L) was sufficient for the PAH analysis. Naphthalene, 1-methylnaphthalene, 2-methylnaphthalene, anthracene, fluoranthene, acenaphthene, fluorene, pyrene, and acenaphthylene are the primary PAHs in the gas phase for both indoor and outdoor air. Naphthalene and its two methylated compounds: 1-methylnaphthalene and 2-methylnaphthalene accounted for 47.7 % and 81.7 % of the total gas phase PAHs for outdoor and indoor, respectively. Using thermal extraction instead of organic solvent extraction for sample pretreatment makes the method sustainable and in consonance with the principles of green chemistry. No solvent and time-consuming extract step are needed. The method greatly improved the analytical process with a fully automated TD-GC-MS/MS instrument.

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引用次数: 0

An unconventional separation method of α-Terpineol from its isomer 1,8-Cineole via in situ-association formation of deep eutectic solvent and machine learning

IF 3.8 2区化学 Q1 BIOCHEMICAL RESEARCH METHODS

Journal of Chromatography A

Pub Date : 2025-01-16 DOI: 10.1016/j.chroma.2025.465677

Yingjie Luo , Junjie Qiu , Qiwei Xu , Jing Wei , Hang Song , Beibei Guo , Xuesong Liu , Yong Chen , Tengfei Xu

α-Terpineol and 1,8-cineole are two important compounds in essential oils. This study developed an efficient method to recover α-terpineol from model oil (MO) based on association extraction by in situ formations of deep eutectic solvent (DES) between α-terpineol and some quaternary ammonium salts (QASs) by hydrogen-bond (HB) interaction. Such interaction could be broken almost completely by the introduction of water, due to the stronger HB interaction between water and QASs, which could release α-terpineol by liquid-liquid separation and save the organic solvents consumption. QASs were screened by gaussian energy calculation and experimental verification. Subsequently, the effect of physicochemical properties of the quaternary ammonium salts on the weak interaction between QASs and α-Terpineol was also screened using random forests model. Tetrabutylammonium chloride (TBAC) was proved to form DES with α-terpineol but not with 1,8-cineole, which was proved by FT-IR and ¹H nuclear magnetic resonance (¹H NMR) spectroscopy. After response surface methodology (RSM) and Genetic Algorithm-Back Propagation (GA-BP) neural network optimization, the distribution ratio and selectivity of α-terpineol to 1,8-cineole could reach a high value of 29.6 and 42.2. The α-terpineol could achieve a purity up to 99.6 % with a recovery of 88.8 % by the two-step back-extractions using n-hexane and water. Furthermore, camphor leaf essential oil was used to demonstrate the reliability of the method for further application. In this separation process, all reagents including organic salt, n-hexane and water could be recovered and reused. It provides an alternative and promising method for the economical and green treatment of essential oils.

{"title":"An unconventional separation method of α-Terpineol from its isomer 1,8-Cineole via in situ-association formation of deep eutectic solvent and machine learning","authors":"Yingjie Luo , Junjie Qiu , Qiwei Xu , Jing Wei , Hang Song , Beibei Guo , Xuesong Liu , Yong Chen , Tengfei Xu","doi":"10.1016/j.chroma.2025.465677","DOIUrl":"10.1016/j.chroma.2025.465677","url":null,"abstract":"<div><div>α-Terpineol and 1,8-cineole are two important compounds in essential oils. This study developed an efficient method to recover α-terpineol from model oil (MO) based on association extraction by <em>in situ</em> formations of deep eutectic solvent (DES) between α-terpineol and some quaternary ammonium salts (QASs) by hydrogen-bond (HB) interaction. Such interaction could be broken almost completely by the introduction of water, due to the stronger HB interaction between water and QASs, which could release α-terpineol by liquid-liquid separation and save the organic solvents consumption. QASs were screened by gaussian energy calculation and experimental verification. Subsequently, the effect of physicochemical properties of the quaternary ammonium salts on the weak interaction between QASs and α-Terpineol was also screened using random forests model. Tetrabutylammonium chloride (TBAC) was proved to form DES with α-terpineol but not with 1,8-cineole, which was proved by FT-IR and <sup>1</sup>H nuclear magnetic resonance (<sup>1</sup>H NMR) spectroscopy. After response surface methodology (RSM) and Genetic Algorithm-Back Propagation (GA-BP) neural network optimization, the distribution ratio and selectivity of α-terpineol to 1,8-cineole could reach a high value of 29.6 and 42.2. The α-terpineol could achieve a purity up to 99.6 % with a recovery of 88.8 % by the two-step back-extractions using <em>n</em>-hexane and water. Furthermore, camphor leaf essential oil was used to demonstrate the reliability of the method for further application. In this separation process, all reagents including organic salt, <em>n</em>-hexane and water could be recovered and reused. It provides an alternative and promising method for the economical and green treatment of essential oils.</div></div>","PeriodicalId":347,"journal":{"name":"Journal of Chromatography A","volume":"1743 ","pages":"Article 465677"},"PeriodicalIF":3.8,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143035641","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Purification of mineral oil aromatic hydrocarbons and separation based on the number of aromatic rings using a liquid chromatography silica column. An alternative to epoxidation 矿物油芳香烃的纯化及基于芳香烃环数的液相色谱柱分离。环氧化的替代品。

IF 3.8 2区化学 Q1 BIOCHEMICAL RESEARCH METHODS

Journal of Chromatography A

Pub Date : 2025-01-15 DOI: 10.1016/j.chroma.2025.465684

Aleksandra Gorska , Grégory Bauwens , Marco Beccaria , Giorgia Purcaro

The analysis of mineral oil aromatic hydrocarbons (MOAH) in vegetable oils is currently associated with high uncertainty due to various factors ranging from sample preparation to data interpretation. One significant factor is the coelution of biogenic compounds of terpenic origin with the MOAH fraction during chromatographic analysis. The common purification method is epoxidation, a chemical reaction that changes the polarity of the interferences, allowing their separation from MOAH. However, this reaction is non-selective and can lead to losses of both MOAH and internal standards. This variation is especially noticeable when using epoxidation procedures with higher reaction kinetics, such as those employing performic acid. MOAH losses also vary depending on their composition, which is unpredictable. Furthermore, 2-methylnaphthalene (2MN) and 1,3,5-tri‑tert-butylbenzene (TBB), which are the common quantification standards, are lost at different rates. As a consequence, the final MOAH quantity will vary both depending on the standard used, and on its initial composition. This work presents a new purification approach based on liquid chromatography fractionation on silica using the same column and eluents as for the usual MOSH/MOAH fractionation. This approach efficiently removes squalene, carotenes, and derivatives, without inducing inconsistent losses between the internal standards and MOAH as epoxidation does. On average, MOAH recovery using this new method was 94% (± 8%) in coconut, palm, sunflower, and olive oil, using different MOAH sources and concentrations. Additionally, perspectives are presented regarding the separate analysis and quantification of mono-/diaromatic MOAH and other polyaromatic MOAH. This is of particular interest as these two sub-fractions are associated with different toxicological properties.

目前，植物油中矿物油芳烃（MOAH）的分析由于样品制备和数据解释等各种因素而具有很高的不确定性。一个重要的因素是在色谱分析中萜烯类生物源化合物与MOAH组分的共洗脱。常用的纯化方法是环氧化，这是一种改变干扰极性的化学反应，使其与MOAH分离。然而，这种反应是非选择性的，可能导致MOAH和内部标准的损失。当使用具有较高反应动力学的环氧化程序时，例如使用过甲酸的程序，这种变化尤其明显。MOAH损失也因其组成而异，这是不可预测的。此外，2-甲基萘（2MN）和1,3,5-三叔丁基苯（TBB）作为常用的定量标准，其损失速率也不同。因此，最终的MOAH数量将根据所使用的标准及其初始成分而变化。本工作提出了一种新的纯化方法，基于二氧化硅的液相色谱分离，使用与通常的MOSH/MOAH分离相同的柱和洗脱液。这种方法有效地去除角鲨烯、胡萝卜素及其衍生物，而不会像环氧化那样在内标和MOAH之间造成不一致的损失。不同MOAH来源和浓度的椰子油、棕榈油、葵花籽油和橄榄油中MOAH的平均回收率为94%（±8%）。此外，对单/二芳MOAH和其他多芳MOAH的单独分析和定量提出了展望。这是特别有趣的，因为这两个亚组分与不同的毒理学性质有关。

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引用次数: 0

Analysis of volatile compounds and vintage discrimination of raw Pu-erh tea based on GC-IMS and GC–MS combined with data fusion 基于GC-IMS和GC-MS结合数据融合的普洱茶原料挥发性成分分析及年份判别

IF 3.8 2区化学 Q1 BIOCHEMICAL RESEARCH METHODS

Journal of Chromatography A

Pub Date : 2025-01-14 DOI: 10.1016/j.chroma.2025.465683

Haoran Huang , Xinyu Chen , Ying Wang , Ye Cheng , Xianzhi Wu , Caie Wu , Zhixin Xiong

Storage duration significantly influences the aroma profile of raw Pu-erh tea. To comprehensively investigate the differences in the volatile compounds across various vintages of raw Pu-erh teas and achieve the rapid classification of tea vintages, volatile compounds of raw Pu-erh tea with different years (2020–2023) were analyzed using a combination of gas chromatography-ion mobility spectrometry (GC-IMS) and gas chromatography-mass spectrometry (GC–MS). The datasets obtained from both techniques were integrated through low-level and mid-level data fusion strategies. Additionally, partial least squares discriminant analysis (PLS-DA) and random forest (RF) machine learning algorithms were applied to develop predictive models for the classification of tea storage durations. Consequently, GC-IMS and GC–MS identified 54 and 76 volatile compounds, respectively. Notably, the RF model, particularly when coupled with mid-level data fusion, exhibited exceptional predictive accuracy for tea storage time, reaching an accuracy of 100%. These findings provide a reference for elucidating the aroma characteristics of raw Pu-erh tea of different vintages and demonstrate that data fusion combined with machine learning has great potential for ensuring food quality.

贮存时间对生普洱茶的香气特征有显著影响。为了全面研究不同年份普洱茶原料挥发性成分的差异，实现对不同年份（2020-2023）普洱茶原料挥发性成分的快速分类，采用气相色谱-离子迁移谱（GC-IMS）和气相色谱-质谱（GC-MS）相结合的方法对不同年份普洱茶原料的挥发性成分进行了分析。通过低级和中级数据融合策略对两种技术获得的数据集进行集成。此外，应用偏最小二乘判别分析（PLS-DA）和随机森林（RF）机器学习算法建立茶叶贮藏期分类的预测模型。GC-IMS和GC-MS分别鉴定出54种和76种挥发性化合物。值得注意的是，RF模型，特别是当与中级数据融合结合时，对茶叶储存时间的预测精度达到100%。这些研究结果为阐明不同年份普洱茶原料的香气特征提供了参考，并证明了数据融合与机器学习相结合在食品质量保障方面具有巨大的潜力。

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引用次数: 0