<?xml version="1.0" encoding="utf-8"?>
    <rss version="2.0">
      <channel xmlns:content="http://purl.org/rss/1.0/modules/content/">
        <title>Frontiers in Analytical Science | New and Recent Articles</title>
        <link>https://www.frontiersin.org/journals/analytical-science</link>
        <description>RSS Feed for Frontiers in Analytical Science | New and Recent Articles</description>
        <language>en-us</language>
        <generator>Frontiers Feed Generator,version:1</generator>
        <pubDate>2026-05-03T19:34:30.407+00:00</pubDate>
        <ttl>60</ttl>
        <item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2026.1772719</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2026.1772719</link>
        <title><![CDATA[A case study on N-nitrosamine investigation in a marketed drug: from analytical procedure validation to risk mitigation decision]]></title>
        <pubdate>2026-03-12T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Yue Zhang</author><author>Sabah Houari</author><author>Thomas Van Laethem</author><author>Priyanka Kumari</author><author>Eric Ziemons</author><author>Philippe Hubert</author><author>Cédric Hubert</author>
        <description><![CDATA[IntroductionN-nitrosamines, a class of organic compounds recognized for their mutagenic and carcinogenic properties, have been raising major public health concerns following their detection in pharmaceuticals since 2018. These impurities can form during manufacturing processes, particularly through the interaction of amines with nitrosating agents. Regulatory bodies have launched procedures mandating a systematic investigation of medicinal products for N-nitrosamine contamination. This process involves risk evaluation, confirmatory testing, and the implementation of risk mitigation measures. Hyphenated analytical techniques, such as liquid chromatography-tandem mass spectrometry (LC-MS/MS), have become the standard for N-nitrosamine detection thanks to their high sensitivity and specificity.MethodsIn this work, based on a previously developed Quantitative Structure Retention Relationship approach for the determination of N-nitrosamines, sensitive LC-MS/MS methods were proposed and validated. These methods were subsequently applied to confirmatory testing of a marketed drug product.ResultsThe methods were successfully validated in accordance with the ICH Q2 (R2) guidelines as limit tests for trace-level detection of N-nitrosamines. The confirmatory testing demonstrated the absence of most N-nitrosamines throughout the product’s shelf life, except for one potentially problematic impurity that nevertheless remained below the established acceptable limit, thus requiring routine quantitative analysis.DiscussionThese findings highlight the need for continued monitoring through routine analysis to ensure the safety and quality of pharmaceutical products.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2026.1739382</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2026.1739382</link>
        <title><![CDATA[Capillary gel electrophoresis for the analysis of heterodimer purity in a highly glycosylated, bispecific Fc fusion protein]]></title>
        <pubdate>2026-03-12T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Caroline Daniels</author><author>Kyle Jones</author><author>Vishruti Makani</author><author>Cole Schmidt</author><author>Joseph Pate</author><author>Dan Wu</author><author>Taylor H. Schreiber</author><author>Suresh De Silva</author><author>Abhinav Shukla</author><author>Nathan Oien</author>
        <description><![CDATA[IntroductionBispecific therapeutic fusion proteins require analytical methods capable of detecting and resolving process- and product-related impurities while remaining practical to implement and validate. Such methods are essential for supporting both process development and good manufacturing practice (GMP) -compliant testing.MethodsA sodium dodecyl sulfate capillary gel electrophoresis (CE-SDS) method was developed to separate structurally similar protein species based on differences in the number of N-linked glycosylation sites. The approach leverages glycosylation-dependent electrophoretic mobility to resolve heterodimeric and related molecular species.ResultsThe CE-SDS method effectively separated bispecific protein variants that differed in glycosylation, enabling discrimination between the desired bispecific product and associated impurities. This was confirmed by comparing native and deglycosylated Fc-fusion protein. The method was successfully applied to inform process development decisions aimed at enriching the target bispecific protein and was demonstrated to be suitable for GMP release and stability testing by verifying ICH criteria for method validation.DiscussionThis analytical strategy provides a robust and broadly applicable means of separating heterodimeric and bispecific glycoproteins based on glycosylation differences. The method can be readily extended to other fusion proteins, provided sufficient glycosylation asymmetry exists between constituent polypeptide chains, making it a valuable tool for both development and manufacturing control.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2026.1767078</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2026.1767078</link>
        <title><![CDATA[Validation and diagnostic accuracy of a multi-frequency bioelectrical impedance analysis device with dual-energy X-ray absorptiometry (DXA) for estimating body composition among healthy Malaysian adults]]></title>
        <pubdate>2026-03-09T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Norsham Juliana</author><author>Mohamad Irfan Hakimi Zulkefly</author><author>Sofwatul Mokhtarah Maluin</author><author>Hazim Arief Halim</author><author>Mohd Zulkimi Roslly</author><author>Muslimah Ithnin</author><author>Siti Hanisah Fuad</author><author>Nazefah Abdul Hamid</author><author>Sahar Azmani</author>
        <description><![CDATA[BackgroundPrecise assessment of body composition is critical for managing obesity and sarcopenia, both of which are rising health concerns around the globe. While dual-energy X-ray absorptiometry (DXA) remains the gold standard, its high cost and limited accessibility hinder large-scale application. Multi-frequency bioelectrical impedance analysis (MF-BIA) shows promise as an alternative method, but validation in specific populations remains necessary.ObjectivesThis study aimed to validate and evaluate the diagnostic accuracy of the InBody 970S MF-BIA device in estimating body composition parameters against DXA among healthy Malaysian adults.MethodsA prospective validation study was conducted among 148 healthy adults aged 20–45 years. Participants underwent standardised assessments using MF-BIA (InBody 970S) and full-body DXA. Linear regression, paired t-tests, Bland–Altman plots, and diagnostic performance indices (sensitivity, specificity, PPV, NPV) were used to evaluate the agreement between methods for fat mass (BFM), lean body mass (LBM), fat-free mass (FFM), percent body fat (PBF), bone mineral content (BMC), and skeletal muscle mass index (SMI).ResultsMF-BIA showed strong correlations with DXA across all parameters (R2 = 0.72–0.97). The predictive models for BFM, LBM, and PBF demonstrated high accuracy (e.g., BFM: R2 = 0.96; LBM: R2 = 0.96; FFM: R2 = 0.97). Diagnostic agreement was particularly strong for sarcopenia (sensitivity = 95.1%, NPV = 98.0%) and obesity classification (specificity and PPV = 100%), though obesity sensitivity was lower (75.2%). Bland–Altman analysis confirmed acceptable limits of agreement.ConclusionMF-BIA offers a clinically valid, non-invasive, and accessible method for body composition assessment in Malaysian adults. Its utility in identifying obesity and sarcopenia risk supports its integration into routine clinical practice and public health screening, especially in resource-limited settings. Future work should explore ethnic-specific calibration to enhance its diagnostic precision across diverse populations.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2026.1735125</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2026.1735125</link>
        <title><![CDATA[The use of QbD for the development and validation of a stability-indicating RP-HPLC method for the quantitation of nevirapine in bulk, tablet and niosome formulations]]></title>
        <pubdate>2026-02-03T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Bwalya A. Witika</author><author>Roderick B. Walker</author>
        <description><![CDATA[IntroductionA reversed-phase high-performance liquid chromatographic (RP-HPLC) method was developed and validated for the quantitation of nevirapine (NVP) in bulk drug, commercial tablets, and niosome formulations using an Analytical Quality by Design (AQbD) approach.MethodsCritical analytical attributes and method parameters were identified and optimized using a Central Composite Design (CCD), with the retention time and resolution between NVP and internal standard carbamazepine as key responses. Chromatographic separation was achieved on a C18 column using an isocratic mobile phase of water and acetonitrile (57.5:42.5 v/v), a 1.0 mL/min flow rate, and detection at 280 nm. The method was validated per ICH Q2 (R1) guidelines for all parameters including repeatability, intermediate precision, accuracy (recovery/bias), and robustness, in addition to specificity, linearity, LOD and LOQ.Results and DiscussionThe method demonstrated specificity, linearity (0.5–200 μg/mL), a detection limit of 0.033 μg/mL, and quantification limit of 0.5 μg/mL. The method was precise, accurate, and robust. Stress studies suggested stability-indicating performance under the tested conditions with no observed interference at the analyte retention time at 280 nm. Application to commercial and in-house formulations confirmed its suitability for routine analysis. This work highlights the value of AQbD in developing cost-effective, high-performing analytical methods for pharmaceutical analysis.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1680414</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1680414</link>
        <title><![CDATA[Current methodologies to the analysis of morphine and its metabolites in biological matrices]]></title>
        <pubdate>2026-01-07T00:00:00Z</pubdate>
        <category>Review</category>
        <author>Xiaoyue Shan</author><author>Bingsheng Yang</author><author>Ling Zhang</author><author>Ji Shao</author><author>Yan Jin</author><author>Jiayi Qiu</author><author>Siwei Tan</author><author>Haipeng Ye</author><author>Yanna Le</author>
        <description><![CDATA[Morphine (MOR) is a commonly utilized opioid analgesic in the field of pain management. However, its potential for abuse presents substantial public health concerns. This suggests the necessity for developing an accurate and sensitive analytical method for the determination of MOR and its metabolites in biological specimens. In this review, various analytical techniques, including HPLC, LC-MS, UHPLC-MS and electrochemical sensors, have been applied for the measurement of MOR and its metabolites in biological samples. LC-MS is the gold standard due to its high sensitivity and specificity. In addition, electrochemical methods are also highlighted as a primary analytical approach in this research.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1727520</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1727520</link>
        <title><![CDATA[Sex determination of white-tailed-deer (Odocoileus virginianus) from plasma and serum samples by using Raman spectroscopy and PLS-DA method: a forensic perspective]]></title>
        <pubdate>2026-01-05T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Md Salahuddin Majumder</author><author>Ernest Smith</author><author>Lenka Halámková</author>
        <description><![CDATA[IntroductionSpecies identification and sex determination have significant relevance in wildlife monitoring, conservation, and forensic investigations. This study explores the feasibility of using Raman spectroscopy coupled with Partial Least Squares Discriminant Analysis (PLS-DA) for sex determination of white-tailed deer (Odocoileus virginianus) based on serum and plasma samples.MethodsA total of 720 Raman spectra (360 serum, 360 plasma) were acquired from five male and five female deer. PLS-DA models were developed using full data and four calibration-to-validation splits (1:4, 2:3, 3:2, 4:1). ResultsThe serum-based PLS-DA model achieved predictive accuracies of 79.2% (1:4), 99.1% (2:3), 99.3% (3:2), and 98.6% (4:1), with balanced calibration-to-validation splits (≥2:3) demonstrating excellent robustness and generalizability exceeding 98%. The plasma-based model showed high internal accuracy (∼99.2%) but reduced external accuracy depending on the split: 85.8% (1:4), 82.4% (2:3), 86.1% (3:2), and 57.0% (4:1), reflecting greater variability and susceptibility to overfitting. Spectral comparison revealed consistent Raman bands in both matrices associated with proteins, lipids, and carbohydrates, with subtle but distinct sex-specific intensity differences. Males showed enhanced signals at ∼1,315 and ∼1,445 cm-1 (lipid regions), while females displayed stronger signals at ∼1,220 -1,280 and ∼1,540 -1,630 cm-1 (protein regions). ConclusionThese findings highlight the potential of Raman-PLSDA models —particularly with serum —as a reliable, rapid, and nondestructive method for sex classification in forensic wildlife contexts, especially when morphological features are absent or degraded. This approach may enable field-adaptable identification that enhance species conservation and forensic investigations involving incomplete or decomposed biological remains.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1716867</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1716867</link>
        <title><![CDATA[FTIR spectroscopic analysis of soil in forensic science]]></title>
        <pubdate>2025-12-19T00:00:00Z</pubdate>
        <category>Review</category>
        <author>Jaden Force</author><author>Kelly M. Elkins</author>
        <description><![CDATA[Soil is a complex mixture of organic matter and inorganic materials of varying sizes including sand, minerals, salts, and clay. Soil may also contain heavy metals based upon the pH and the use of the land including mining, tanning, and other industrial activities. Spectroscopic tools can be used to assess the metal ion complexation and bridging of natural organic matter (NOM) and chemical moieties of the NOM. Attenuated total reflectance (ATR) FTIR spectroscopy can be used to characterize soils toward forensic geolocation. Soils have been found to have unique vibrational spectral fingerprints as NOM structure, makeup, pH, and bound metals and materials can aid in individualizing the soils. The focus of this review is the application of Fourier transform infrared spectroscopy (FTIR) for the forensic analysis of soils. It provides an overview of the sampling process, locations, collection and homogenization, instrumental settings, and data analysis groups have used in their studies. Different soils have been found to have unique vibrational spectral fingerprints and FTIR has been shown to characterize soils for forensic geolocation. The review captures the approaches and findings across the field and will be informative to guide the future direction and methods for ongoing research. A standardized and consensus approach for sampling, preprocessing and data collection would accelerate data comparisons and conclusions that can be made from soil investigations and applications to casework.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1600781</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1600781</link>
        <title><![CDATA[Comprehensive measurement of purines in biological samples]]></title>
        <pubdate>2025-07-31T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Rong Fu</author><author>Diane J. Sutcliffe</author><author>Ashok R. Dinasarapu</author><author>Ellen J. Hess</author><author>H. A. Jinnah</author>
        <description><![CDATA[Defects in numerous aspects of purine metabolism are well-recognized causes for human diseases. The applicability of ultra performance liquid chromatography (UPLC) with photodiode array (PDA) detection for analysis of the most abundant biological relevant purines metabolites is described. This method was optimized to resolve and quantify 15 purine metabolites including ATP, ADP, AMP, adenosine, adenine, GTP, GDP, GMP, IMP, ZMP, guanosine, hypoxanthine, inosine, xanthine and uric acid in 33 min with a 5 μL injection volume. With purified standards, the detection was linear in a range from 0.1 to 100 μM. The within-run and between-run variances were <2% overall, indicating excellent reproducibility and reliability. Samples from cultured human cells were prepared to assess the applicability of the method in biological samples. When compared to normal cell lines, mutant cell lines in which purine salvage was absent showed small or no changes for most intracellular purines. Conditioned medium contained no detectable purines, except for hypoxanthine, which was elevated in the mutant lines as expected. Compared to previous methods, this new UPLC-PDA method provides better resolution of key purine metabolites, higher sensitivity with a smaller sample size and half the run time. Similar to prior methods, the new method appears well suited to the simultaneous analysis of the most abundant biologically relevant purines in biological samples.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1571840</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1571840</link>
        <title><![CDATA[Development of a rapid fiber-detection system using artificial intelligence in phase-contrast microscope images of actual atmospheric samples]]></title>
        <pubdate>2025-06-25T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Yukiko Iida</author><author>Takashi Yamamoto</author><author>Kazuharu Iwasaki</author><author>Ken-Ichi Yuki</author><author>Kentaro Kiri</author><author>Hayato Yamashiro</author><author>Toshiyuki Toyoguchi</author><author>Atsushi Terazono</author>
        <description><![CDATA[In this study, we attempted to detect fibers in phase contrast microscope images of actual atmospheric samples using an automatic fiber detection system based on artificial intelligence (AI) models and image processing. In order to detect and correct the release of asbestos fibers due to improper demolition and removal operations of asbestos-containing building materials as early as possible, it is essential to develop a method that can rapidly and accurately measure airborne asbestos fibers. Current rapid measurement method is the combination short-term atmospheric sampling with counting using a phase contrast microscope. However, visual fiber counting takes a reasonable amount of time and is not sufficiently rapid. Additionally, since the counting process relies on visual fiber counting, analytical accuracy can be decreased due to factors such as analyst fatigue. Ambient air samples or air samples collected near demolition sites were observed and acquired using a phase contrast microscope. From the acquired microscopic images and the fiber counting results by the expert analysts, we created a set of 98 training datasets. The Segformer, one of the semantic segmentation models that had achieved good accuracy in previous studies, was adopted as an AI model for automatic fiber detection system. Of the 98 training datasets, 77 datasets were used for training the model, and 21 datasets were used to evaluate the accuracy of the automatic fiber detection system. The achieved detection accuracy by the AI model was 0.90 for recall, 0.68 for precision, and 0.77 for F1 score. Fiber counting accuracy using an automatic fiber detection system based on AI models and image processing was 0.78 for recall, 0.67 for precision, and 0.72 for F1 score. The time required to detect fibers was about one second per image using a graphics processing unit. The counting accuracy by this automatic fiber detection system based on AI model is comparable to that of manual counting by a skilled analyst, yet the time required for fiber counting is 12–50 times faster, significantly reducing the time required for analysis.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1596778</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1596778</link>
        <title><![CDATA[Editorial: Thought leaders in analytical science research]]></title>
        <pubdate>2025-04-04T00:00:00Z</pubdate>
        <category>Editorial</category>
        <author>Binesh Unnikrishnan</author><author>Chih-Ching Huang</author><author>Huan-Tsung Chang</author><author>Elefteria Psillakis</author><author>Federico Marini</author><author>John T. Grant</author>
        <description></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1527655</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1527655</link>
        <title><![CDATA[Status and trends of biosensor technologies for environmental monitoring of brominated flame retardants]]></title>
        <pubdate>2025-03-07T00:00:00Z</pubdate>
        <category>Review</category>
        <author>Chiara Sarti</author><author>Laura Sforzi</author><author>Tania Martellini</author><author>Alessandra Cincinelli</author>
        <description><![CDATA[The persistence of brominated flame retardants (BFRs) in the environment and the associated toxicological risks have made the development of efficient and rapid detection methods increasingly urgent. Despite regulatory mitigation action in many countries, BFRs such as polybrominated diphenyl ethers (PBDEs) and tetrabromobisphenol A (TBBPA) continue to threaten ecosystems due to their resistance to degradation. BFRs persist in air, water, soil, and sediments, and bioaccumulate in the food chain, leading to prolonged exposure risks for both humans and wildlife. Additionally, in regions with less stringent regulations, products containing BFRs are still being manufactured, posing a challenge for customs agencies responsible for regulating imports. This scenario underscores the urgent need for rapid, sensitive, and cost-effective methods to monitor BFRs in commercial products and environmental matrices. Biosensors present a promising solution, offering rapid detection and screening of BFR contamination at trace levels. Their ability to provide accurate, real-time data makes them invaluable for environmental monitoring, product safety, and regulatory compliance. This review explores the recent advancements in biosensor technology for BFR detection, highlighting their potential for improving environmental and human health protection but also underlining the specific areas that require further research.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1514381</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1514381</link>
        <title><![CDATA[Kallikrein immobilized on magnetic beads for activity-based assays using mass spectrometry]]></title>
        <pubdate>2025-03-05T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Camila Loreta Rocha</author><author>Carmen Lúcia Cardoso</author>
        <description><![CDATA[A crucial step in drug discovery involves identifying active molecules, which depends on fast and efficient screening assay methods. Kallikreins a family of serine protease enzymes, play a pivotal role in biological fluids and tissues. Deregulated activity and expression of human KLKs have been implicated in various pathologies, so these enzymes constitute attractive biological targets for discovering molecules that can modulate their activity. The novelty of the present study is the IMER-pKLK-MB bioreactor resulting from immobilization of porcine pancreas kallikrein (pKLK) on magnetic beads which proved highly active and stable. For example, over 60% of IMER-pKLK-MB activity was maintained after it was incubated in 70% methanol. In addition, even after being stored for 11 months, IMER-pKLK-MB allowed for at least 10 consecutive cycles of activity, which attested to its excellent stability. Parameters such as KMapp and IC50 for leupeptin confirmed that the immobilized pKLK retained its ability to recognize both the substrate and reference inhibitor. We optimized an off-flow assay based on high-performance liquid chromatography coupled to mass spectrometry (HPLC-MS) and IMER-pKLK-MB to evaluate the inhibitory activity of some molecules toward pKLK. We also evaluated the kinetic parameter (KMapp = 81.2 ± 18 μmol.L−1) and qualified the method by using leupeptin as standard inhibitor (IC50 = 2.15 ± 0.4 μmol.L−1). The developed and qualified method proved an important and reliable approach for screening ligands and can be used to screen KLK inhibitors.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1527110</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1527110</link>
        <title><![CDATA[Multi-energy calibration in plasma emission spectrometry: elemental analysis of animal feeds]]></title>
        <pubdate>2025-02-27T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Florencia Cora Jofre</author><author>Ariane I. Barros</author><author>Joaquim A. Nóbrega</author><author>Marianela Savio</author>
        <description><![CDATA[This study evaluates the effectiveness of Multi-Energy Calibration (MEC) for multielemental analysis in animal feeds using plasma-based optical emission spectrometry (ICP-OES and MIP-OES). The aim was to improve accuracy in detecting essential minerals by overcoming matrix interferences that affect instrumental techniques. Swine feed samples from different growth stages were analyzed, focusing on essential minerals for animal health and productivity, such as Ca, Co, Cu, Fe, K, Mg, Mn, Na, P, and Zn. The MEC strategy utilizes multiple wavelengths per element, reducing calibration complexity and enhancing accuracy by using only two calibration solutions per sample. Results demonstrate that MEC improves recoveries (80%–105%) when compared to traditional external calibration (EC). The limits of quantification (LOQs) ranged from 0.09 mg kg⁻1 for Mn to 31 mg kg⁻1 for Ca and Na using MEC-ICP-OES, and from 0.08 mg kg⁻1 for Mn to 354 mg kg⁻1 for P using MEC-MIP-OES. For EC, they ranged from 0.4 mg kg⁻1 for Co to 195 mg kg⁻1 for K with ICP-OES and from 2.0 mg kg⁻1 for Mg to 607 mg kg⁻1 for Fe with MIP-OES. MEC provides high precision and matrix-matching capabilities. This makes MEC a reliable method for complex feed matrices, supporting more accurate feed formulations to ensure optimal livestock nutrition.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1512520</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1512520</link>
        <title><![CDATA[The variability in hydrocarbon ions (CnH−) of polymers detected by ToF-SIMS: principal component analysis on carbon density and cross-linking degree]]></title>
        <pubdate>2025-02-26T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Heng-Yong Nie</author>
        <description><![CDATA[Negative hydrocarbon ions, CnH− (n = 1–10), are ubiquitous in time-of-flight secondary ion mass spectrometry, but their utility may have been overlooked. Recently, however, it has been demonstrated that the ion intensity ratio between C6H− and C4H−, denoted as ρ, can differentiate the chemical structures of polymers such as polyethylene, polypropylene, polyisoprene and polystyrene, as well as depth profile the cross-linking degree of poly (methyl methacrylate). It was found that ρ increases with the carbon density of polymers. Principal component analysis (PCA), a dimensionality reduction technique, can reveal hidden data structures through exploring the relationships among the CnH− intensities for the four polymers. Assisted by the biplot approach, PCA is key to uncovering hidden data structures, from which characteristic ions may be identifiable and their relationships classifiable. The four polymers were classified by their carbon densities, which dictate the variability of CnH− intensities and are captured by the first principal component (PC1). It also became clear that PC1 is correlated with ρ. This data-driven analytical approach is imperative when differentiating chemicals with similar structures, especially when diagnostic ions are lacking. We demonstrate the usefulness of this approach by examining poly (methyl methacrylate) with different degrees of cross-linking.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1494615</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1494615</link>
        <title><![CDATA[Enhancing constituent estimation in nucleic acid mixture models using spectral annealing inference and MS/MS information]]></title>
        <pubdate>2025-02-20T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Taichi Tomono</author><author>Satoshi Hara</author><author>Junko Iida</author><author>Takashi Washio</author>
        <description><![CDATA[Mass spectrometry (MS) is a powerful analytical technique employed for a variety of applications including drug development, quality assurance, food inspection, and monitoring environmental pollutants. Recently, in the production of actively developed antibody and nucleic acid pharmaceuticals, impurities with various modifications have been generated. These impurities can lead to a decrease in drug stability, pharmacokinetics, and efficacy, making it crucial to distinguish between them. We previously modeled mass spectrometry for each possible number of constituents in a sample, using parameters such as monoisotopic mass and ion counts, and employed stochastic variational inference to determine the optimal parameters and the maximum posterior probability for each model. By comparing the maximum posterior probabilities among models, we selected the optimal number of constituents and inferred their corresponding monoisotopic masses and ion counts. However, MS spectra are sparse and predominantly flat, which can lead to vanishing gradients when using simple optimization techniques. To solve this problem, using MCMC as in our previous studies would take a very long time. To address this difficulty, in this study, we blur the comparative spectra and gradually reduce the blur to prevent vanishing gradients while inferring accurate values. Furthermore, we incorporate MS/MS spectra into the model to increase the amount of information available for inference, thereby improving the accuracy of parameter inference. This modification improved the mass error from an average of 1.348 Da–0.282 Da. Moreover, the required time, even including the processing of additional five MS/MS spectra, was reduced to less than half.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1533486</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1533486</link>
        <title><![CDATA[The chemicalome profiling of Zishen Yuzhen Pill in vivo and its promoting effect on osteogenic differentiation of MC3T3-E1 cells]]></title>
        <pubdate>2025-02-19T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Juanjuan Cheng</author><author>Xinyue Meng</author><author>Daozheng Fang</author><author>Yong Zhu</author><author>Zhihao Liu</author><author>Xinyue Li</author><author>Ke Jie</author><author>Shiying Huang</author><author>Huilin Li</author><author>Shangbin Zhang</author><author>Jihang Chen</author><author>Jianping Chen</author>
        <description><![CDATA[Zishen Yuzhen Pill (ZYP) is a Chinese herbal product developed by Shenzhen TCM Hospital, which have been frequently used to treat osteoporosis (OP). This study aimed to determine the major chemical components of ZYP and its prototype compounds and metabolites in rat biological samples, as well as explore the potential effect of ZYP-containing serum in MC3T3-E1 cells. UPLC-Q/TOF-MS was used to identify the chemical components. Then, ZYP was orally administered to rat, and samples of plasma, urine, feces, bile, and tissue were collected to identify prototype compounds and metabolites. The viability of MC3T3-E1 cells was evaluated using the CCK-8 method after treatment with various concentrations (2%, 4%, and 8%) of ZYP-containing serum. Following treatment of MC3T3-E1 cells with ZYP-containing serum, the activity of alkaline phosphatase (ALP) and Alizarin red S (ARS) were measured, and the levels of Runx2, Opn, Opg and Osterix were quantified using the qPCR and Western blot analysis. And cells were collected for RNA-seq analysis. Results indicated that a total 152 compounds were identified in ZYP, including flavonoids, iridoid, lignans, triterpene saponins, etc. Furthermore, we detected a total of 70 prototype components and 99 metabolites distributed in different tissues. In addition, ZYP-containing serum observably promoted osteogenesis by increasing ALP and ARS activities, as well as up-regulating the expression of Runx2, Opn, Opg and Osterix in MC3T3-E1 cells. RNA-seq results indicated that the beneficial effects may be related to the upregulation of mitochondrial oxidative phosphorylation. This work provided further support for the traditional application of ZYP in the treatment of OP. And this study can promote the further pharmacokinetic and pharmacological evaluation of ZYP.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2024.1506786</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2024.1506786</link>
        <title><![CDATA[Cyclodextrin-assisted fluorescein decoration of gold nanoclusters for ratiometric and selective Hg2+ analysis]]></title>
        <pubdate>2025-01-22T00:00:00Z</pubdate>
        <category>Original Research</category>
        <author>Siyuan Sun</author><author>Zhiqin Yuan</author>
        <description><![CDATA[IntroductionThe construction of nanomaterial-based ratiometric detection systems usually requires covalent modification, which undergoes reactive environments and may change the natural properties of supporting nanomaterials.MethodsIn this study, dualemissive and fluorescein-decorated gold nanoclusters (F-Au NCs) through cyclodextrin-supported host–guest interaction (non-covalent modification) are explored as ratiometric Hg2+ nanoprobes through d10–d10-interactioncaused fluorescence quenching of Au NCs.Results and DiscussionThe fluorescein decoration only provides a fluorescent internal reference but does not change the Hg2+-Au NCs affinity nature. Ratiometric and selective Hg2+ detection is achieved through the proposed F-Au NC probes with a limit of detection of 15 nM. The Hg2+ analysis in river water samples with small relative standard deviations validates the practical application of these probes.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2025.1510588</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2025.1510588</link>
        <title><![CDATA[Protein-templated metal nanoclusters for chemical sensing]]></title>
        <pubdate>2025-01-22T00:00:00Z</pubdate>
        <category>Review</category>
        <author>Han-Wei Chu</author><author>Girum Getachew Demissie</author><author>Chih-Ching Huang</author><author>Anisha Anand</author>
        <description><![CDATA[Metal nanoclusters (MNCs) possess unique optical properties, discrete energy levels, biocompatibility and photostability, making them pivotal photoluminescent probes in chemical sensing. While substantial work has addressed the synthesis, theoretical studies and applications of gold-, copper-, and silver-based MNCs, this review introduces fresh perspectives on how the nature and concentration of templates—particularly protein molecules—affect the optical properties, stability and sensing capabilities of MNCs. We delve into the merits of using protein templates for creating highly stable MNCs with tunable photoluminescence (PL), providing a detailed comparison with non-protein based systems. This review also unveils recent advancements in the photophysical characteristics and chemical sensing applications of protein-templated MNCs, setting it apart from previous reviews by focusing on cutting-edge innovations in template influence. Challenges and future prospects for protein-templated MNCs in chemical sensing are highlighted, marking critical pathways for upcoming research. This work not only integrates current knowledge but also identifies gaps and opportunities not covered extensively in earlier reviews, such as the nuanced effects of template variation on MNCs’ functional properties.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2024.1509438</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2024.1509438</link>
        <title><![CDATA[Perspective on the development of XPS and the pioneers who made it possible]]></title>
        <pubdate>2025-01-22T00:00:00Z</pubdate>
        <category>Review</category>
        <author>D. R. Baer</author><author>P. M. A. Sherwood</author>
        <description><![CDATA[As of 2024, the use of X-photoelectron spectroscopy (XPS), initially called Electron Spectroscopy for Chemical Analysis (ESCA), has grown to become the most widely used surface analysis method. In this paper we offer a perspective of the early development of XPS and describe some of the advances and pioneers who made them that provided the foundation for it to grow into the technique we know today. Included is information about the early development of photoelectron spectroscopy, the seminal work of Kai Siegbahn, influential conferences that helped spread excitement and provide a fundamental understanding of the method, early development of commercial instruments, and identification of the need for systematic metrology. Because hundreds of researchers have contributed to advancing the method, we note that this is our perspective, with likely a different emphasis than others may have chosen. To limit the scope somewhat, we have chosen to focus on authors whose contributions started before 1980.]]></description>
      </item><item>
        <guid isPermaLink="true">https://www.frontiersin.org/articles/10.3389/frans.2024.1509815</guid>
        <link>https://www.frontiersin.org/articles/10.3389/frans.2024.1509815</link>
        <title><![CDATA[Future directions: what LIES ahead for smart biochemical wearables in health monitoring?]]></title>
        <pubdate>2025-01-07T00:00:00Z</pubdate>
        <category>Perspective</category>
        <author>S. Kharb</author>
        <description><![CDATA[Next-generation non-invasive biochemical wearables hold promise in transforming healthcare by providing real-time, continuous monitoring of biochemical markers. Non-invasive methods include smart tattoos, microneedle patches, wearable biosensors, flexible bioelectronics, implantable sensors, smart textiles, and smart contact lenses. A comprehensive picture of an individual’s health can be detected via critical markers such as glucose, lactate, cortisol, and volatile organic compounds (VOCs) from sweat, saliva, tears, breath and interstitial fluid (ISF)-based, non-invasive and minimally invasive biosensors using these advanced technologies. Personalized insights for enhancing their functionality are possible by integrating them with AI and big data analytics for early disease detection and proactive health management. This study explores the potential of futuristic biochemical wearables, their current status, underlying technologies, potential associated applications and challenges, and their positioning as transformative solutions in personalized healthcare for redefining the future of healthcare monitoring.]]></description>
      </item>
      </channel>
    </rss>