分析和生物分析化学的使命是快速发表关于分析和生物分析测量科学的基础和应用主题的优秀和高影响力的研究文章。它的范围很广，从新颖的测量平台及其表征到有效解决重要科学问题的多学科方法。编辑鼓励提交概念、仪器、方法和/或应用方面的创新分析研究，包括：质谱、光谱学和电分析；高级分离； “组学”和成像、生物分析和取样中的分析策略；小型化设备、医疗诊断、传感器；纳米和生物材料的分析表征；化学计量学和高级数据分析。

The mission of "Analytical and Bioanalytical Chemistry" is to rapidly publish outstanding and high-impact research articles on fundamental and applied topics in analytical and bioanalytical measurement science. The scope is broad, ranging from novel measurement platforms and their characterization to multidisciplinary approaches that effectively address significant scientific issues. The editors encourage submissions of innovative analytical research in concepts, instruments, methods, and/or applications, including: mass spectrometry, spectroscopy, and electroanalysis; advanced separation techniques; analytical strategies in omics and imaging, bioanalysis, and sampling; miniaturized devices, medical diagnostics, and sensors; analytical characterization of nanomaterials and biomaterials; chemometrics and advanced data analysis.

《Analytical and Bioanalytical Chemistry》的使命是快速发表关于分析和生物分析测量科学的基础和应用主题的优秀、高影响力的研究文章。期刊的范围广泛，涵盖从新颖的测量平台及其表征，到有效解决重要科学问题的多学科方法。编辑鼓励提交在概念、仪器、方法和/或应用方面的创新分析研究，包括：质谱、光谱学和电分析；高级分离技术；“组学”及成像、生物分析和取样中的分析策略；小型化设备、医疗诊断、传感器；纳米和生物材料的分析表征；化学计量学和高级数据分析。

Analytical and Bioanalytical Chemistry

β-Galactosidase (β-Gal) is a widely used enzyme as a reporter gene in the field of molecular biology which hydrolyzes the β-galactosides into monosaccharides. β-Gal is an essential enzyme in humans and its deficiency or its overexpression results in several rare diseases. Cellular senescence is probably one of the most relevant physiological disorders that involve β-Gal enzyme. In this review, we assess the progress made to date in the design of molecular-based probes for the detection of β-Gal both in vitro and in vivo. Most of the reported molecular probes for the detection of β-Gal consist of a galactopyranoside residue attached to a signalling unit through glycosidic bonds. The β-Gal-induced hydrolysis of the glycosidic bonds released the signalling unit with remarkable changes in color and/or emission. Additional examples based on other approaches are also described. The wide applicability of these probes for the rapid and in situ detection of de-regulation β-Gal-related diseases has boosted the research in this fertile field.

Beatriz Lozano-Torres

Juan F Blandez

Félix Sancenón

Ramón Martínez-Máñez

Analytical and bioanalytical chemistry

Anal Bioanal Chem

Chromo-fluorogenic probes for β-galactosidase detection.

Abstract A wide range of micropollutants can be monitored with non-targeted screening; however, the quantification of the newly discovered compounds is challenging. Transformation products (TPs) are especially problematic because analytical standards are rarely available. Here, we compared three quantification approaches for non-target compounds that do not require the availability of analytical standards. The comparison is based on a unique set of concentration data for 341 compounds, mainly pesticides, pharmaceuticals, and their TPs in 31 groundwater samples from Switzerland. The best accuracy was observed with the predicted ionization efficiency-based quantification, the mean error of concentration prediction for the groundwater samples was a factor of 1.8, and all of the 74 micropollutants detected in the groundwater were quantified with an error less than a factor of 10. The quantification of TPs with the parent compounds had significantly lower accuracy (mean error of a factor of 3.8) and could only be applied to a fraction of the detected compounds, while the mean performance (mean error of a factor of 3.2) of the closest eluting standard approach was similar to the parent compound approach.

Anneli Kruve

Karin Kiefer

Juliane Hollender

Benchmarking of the quantification approaches for the non-targeted screening of micropollutants and their transformation products in groundwater

Abstract Non-targeted analysis (NTA) using high-resolution mass spectrometry has enabled the detection and identification of unknown and unexpected compounds of interest in a wide range of sample matrices. Despite these benefits of NTA methods, standardized procedures do not yet exist for assessing performance, limiting stakeholders’ abilities to suitably interpret and utilize NTA results. Herein, we first summarize existing performance assessment metrics for targeted analyses to provide context and clarify terminology that may be shared between targeted and NTA methods (e.g., terms such as accuracy, precision, sensitivity, and selectivity). We then discuss promising approaches for assessing NTA method performance, listing strengths and key caveats for each approach, and highlighting areas in need of further development. To structure the discussion, we define three types of NTA study objectives: sample classification, chemical identification, and chemical quantitation. Qualitative study performance (i.e., focusing on sample classification and/or chemical identification) can be assessed using the traditional confusion matrix, with some challenges and limitations. Quantitative study performance can be assessed using estimation procedures developed for targeted methods with consideration for additional sources of uncontrolled experimental error. This article is intended to stimulate discussion and further efforts to develop and improve procedures for assessing NTA method performance. Ultimately, improved performance assessments will enable accurate communication and effective utilization of NTA results by stakeholders. Graphical abstract

Christine M. Fisher

Katherine T. Peter

Seth R. Newton

Andrew J. Schaub

Jon R. Sobus

Approaches for assessing performance of high-resolution mass spectrometry–based non-targeted analysis methods

Non-targeted analysis (NTA) methods are widely used for chemical discovery but seldom employed for quantitation due to a lack of robust methods to estimate chemical concentrations with confidence limits. Herein, we present and evaluate new statistical methods for quantitative NTA (qNTA) using high-resolution mass spectrometry (HRMS) data from EPA's Non-Targeted Analysis Collaborative Trial (ENTACT). Experimental intensities of ENTACT analytes were observed at multiple concentrations using a semi-automated NTA workflow. Chemical concentrations and corresponding confidence limits were first estimated using traditional calibration curves. Two qNTA estimation methods were then implemented using experimental response factor (RF) data (where RF = intensity/concentration). The bounded response factor method used a non-parametric bootstrap procedure to estimate select quantiles of training set RF distributions. Quantile estimates then were applied to test set HRMS intensities to inversely estimate concentrations with confidence limits. The ionization efficiency estimation method restricted the distribution of likely RFs for each analyte using ionization efficiency predictions. Given the intended future use for chemical risk characterization, predicted upper confidence limits (protective values) were compared to known chemical concentrations. Using traditional calibration curves, 95% of upper confidence limits were within ~tenfold of the true concentrations. The error increased to ~60-fold (ESI+) and ~120-fold (ESI-) for the ionization efficiency estimation method and to ~150-fold (ESI+) and ~130-fold (ESI-) for the bounded response factor method. This work demonstrates successful implementation of confidence limit estimation strategies to support qNTA studies and marks a crucial step towards translating NTA data in a risk-based context.

Louis C Groff

Jarod N Grossman

Jeffrey M Minucci

Charles N Lowe

James P McCord

Dustin F Kapraun

Katherine A Phillips

S Thomas Purucker

Alex Chao

Caroline L Ring

Antony J Williams

Jon R Sobus

Uncertainty estimation strategies for quantitative non-targeted analysis.

A previously constructed semi-rotating cryogenic modulator was modified for comprehensive two-dimensional gas chromatography (GCxGC). The retention time repeatability was improved by replacing the modulator control program unit with a new system. Peak widths obtained with the modified modulator were comparable with those obtained with the previous modulator and other modulator types. The modulator was easy to construct and it can be installed in any commercial GC system. The constructed GCxGC-FID system and data obtained by gas chromatography-mass spectrometry (GC-MS) were used for identification of unknowns in forest aerosol samples.

Minna Kallio

Matti Jussila

Päivi Raimi

Tuulia Hyötyläinen

Modified semi-rotating cryogenic modulator for comprehensive two-dimensional gas chromatography.

改进型半旋转低温调制器用于全二维气相色谱分析。

Biomass is a key element in biofuels which can be defined as a fuel produced through contemporary biological processes, and its increased use can support the EU's aims of reducing greenhouse gas emissions. Information on the nature and the quality of the biomass or biofuel is important in order to support the optimization of their combustion with respect to realizing higher efficiencies and lower emissions during energy production. Three reference materials were produced by a collaborative approach among national metrology institutes and designated institutes within the scope of the EMPIR project: BIOFMET. The project was aimed to establish advanced traceable measurement standards for the determination of the calorific value, impurities, and other parameters such as density, kinematic viscosity, moisture, and ash. This paper presents the sampling and processing methodology, homogeneity, stability, characterization campaign, the assignment of property values, and their associated uncertainties in compliance with ISO 17034 for biofuel reference materials: biodiesel, wood pellet powder, and wood pellet. Parameters of interest in biodiesel reference material-UME BIOFMET CRM 01 are gross calorific value (GCV), density, viscosity, and mass fractions of Ca, K, Mg, Na, P, and S elements. Parameters to be certified in wood pellet powder reference material-UME BIOFMET CRM 02 are GCV, moisture, ash, and mass fractions of Al, Cr, K, Mg, Mn, Ni, S, and Zn elements. Parameters to be certified in the wood pellet reference material-UME BIOFMET CRM 03 are GCV and moisture. The homogeneity and stability of the materials were assessed in accordance with ISO 33405. The materials were characterized by interlaboratory comparison studies among competent metrology institute and designated institute laboratories. Assigned values and uncertainties of the certified values were calculated in accordance with ISO 33405, and uncertainties include characterization, homogeneity, and stability components. The developed CRMs are intended to be used for the development and validation of measurement procedures for the determination and quality control/assurance purposes of the quality parameters for biofuels. It should be emphasized that the UME BIOFMET CRM 01-Biodiesel CRM is the first biodiesel reference material certified for calorific value. Among the developed wood CRMs, the pellet form, UME BIOFMET CRM 03, was found to be more stable than the powder one, UME BIOFMET CRM 02, for the moisture parameter. Sixfold lower relative uncertainty value for short-term stability at 45 °C and twofold lower relative uncertainty value for long-term stability at 22 °C were obtained for the moisture parameter of the CRM in pellet form compared to the CRM in powder form.

Alper Isleyen

Kemal Özcan

Murat Tunc

Aylin Boztepe

Fatma Gonca Coşkun

Kai Moshammer

Moaaz Shehab

Camelia Stratulat

Adriana Bratu

Katarina Hafner-Vuk

Jochen Vogl

Michał Strzelec

Mariana Villegas Calvo

Anne Mette Frey

Helena Strauss

Development of three biofuel CRMs for the quality parameters in biodiesel and wood pellet via a joint research project

通过联合研究项目开发三种生物燃料标准物质，用于生物柴油和木质颗粒的质量参数分析

A fully automated dual-column purification procedure for Zn from biological samples, designed for subsequent Zn isotopic analysis, is presented that utilizes the prepFAST MC™ system (Elemental Scientific), DGA resin (TrisKem International), and TK201 resin (TrisKem International). The procedure developed enables the unattended processing of 20 samples per day and is characterized by low and reproduceable blanks (< 1.5 ng), no carry-over or memory effect, high reusability (> 50 times), high Zn yields 100.1% ± 5.3% (2 SD, N = 22), and strong robustness to matrix variations across biological samples (bone, liver, hair, blood). Additionally, Zn isotopic analysis using MC-ICP-MS showed no significant on-column fractionation. The measured δ66Zn/64ZnIRMM values for NIST SRM 1400 (0.67‰ ± 0.07‰, U, k = 2), NIST SRM 1486 (0.91‰ ± 0.06‰, U, k = 2), NIST SRM 1577c (- 0.45‰ ± 0.05‰, U, k = 2), ERM-DB001 (- 0.35‰ ± 0.05‰, U, k = 2), GBW09101 (- 0.32‰ ± 0.08‰, U, k = 2), and SeroNorm whole blood L-3 (-0.15 ‰ ± 0.05 ‰, U, k = 2) are consistent with published values. The procedure developed makes Zn, an analytically challenging isotope system, more accessible, feasible, and reliable for a broader range of users while enabling high sample throughput.

Anika Retzmann

Kerri A. Miller

Fwziah Ali Abdalali Mohamed

Michael E. Wieser

Reliable and precise Zn isotopic analysis of biological matrices using a fully automated dual-column purification procedure

使用全自动双柱纯化程序对生物基质进行可靠且精确的锌同位素分析

Coronavirus disease 2019 is a highly contagious respiratory illness caused by the coronavirus SARS-CoV-2. Symptoms can range from mild to severe and typically appear 2-14 days after virus exposure. While vaccination has significantly reduced the incidence of severe complications, strategies for the identification of new biomarkers to assess disease severity remains a critical area of research. Severity biomarkers are essential for personalizing treatment strategies and improving patient outcomes. This study aimed to identify sex-specific biomarkers for COVID-19 severity in a Chilean population (n = 123 female, n = 115 male), categorized as control, mild, moderate, or severe. Data were collected using clinical biochemistry parameters and mass spectrometry-based metabolomics and lipidomics to detect alterations in plasma cytokines, metabolites, and lipid profiles related to disease severity. Principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA) were performed to select significant characteristic features for each group. The results revealed distinct biomarkers for males and females. In males, COVID-19 severity of was associated with inflammation parameters, triglycerides content, and phospholipids profiles. For females, liver damage parameters, triglycerides content, cholesterol derivatives, and phosphatidylcholine were identified as severity biomarkers. For both sexes, most of the biomarker combinations evaluated got areas under the ROC curve greater than 0.8 and low prediction errors. These findings suggest that sex-specific biomarkers can help differentiate the levels of COVID-19 severity, potentially aiding in the development of tailored treatment approaches.

Lia Olivares-Caro

Daniela Nova-Baza

Felipe Sanhueza

Hector Contreras

Barbara Alarcón

Pedro Alarcon-Zapata

Daniela Mennickent

Daniel Duran

Luis Bustamante

Andy J. Perez

Daniel Enos

Carola Vergara

Claudia Mardones

Targeted and untargeted cross-sectional study for sex-specific identification of plasma biomarkers of COVID-19 severity

针对性和非针对性横断面研究：性别特异性识别COVID-19严重程度的血浆生物标志物

Protein glycosylation is one of the most important post-translational modifications, implicated in the development of various diseases, including neurodegenerative diseases, diabetes, and cancers. However, the low content of glycoproteins in biological samples, the diversity and heterogeneity of glycan structures, and insensitive detection methods make glycosylation analysis challenging. As a result, efficient enrichment of glycopeptides from complex samples is a critical step. Efficient enrichment technology can increase the abundance of intact N-glycopeptides in complex biological samples, thereby improving the sensitivity and coverage of glycosylation analysis, which is of great significance for the accurate identification of biomarkers and the development of glycopeptide-based drugs. Among various separation methods for N-glycopeptides, hydrophilic interaction chromatography has received increasing attention, and a variety of enrichment materials have been developed. This article classifies and describes the relevant hydrophilic interaction chromatography materials and provides a comprehensive review of their applications in N-glycopeptide enrichment regarding selectivity, sensitivity, and enrichment performance. Future development trends of ideal glycopeptide enrichment materials are also discussed.

Li Cheng

Mingxian Huang

Hui Ren

Yiqiang Wang

Hongmei Cui

Mingming Xu

Advances in the development of N-glycopeptide enrichment materials based on hydrophilic interaction chromatography

基于亲水作用色谱的N-糖肽富集材料研究进展

Point-of-care testing methods are essential for the large-scale diagnosis and monitoring of bacterial infections. This study introduces an integrated platform designed for the simultaneous detection of pathogenic bacteria. Users can simply inject samples into the system, which then conducts the entire procedure in a fully automated manner, eliminating the need for external power sources, all within 60 min or less. The innovative paper-based microfluidic system is capable of lysing bacteria and integrating loop-mediated isothermal amplification (LAMP) with the CRISPR/Cas12a system, achieving this with minimal reagent usage on a single piece of paper. The reaction reagents are pre-fabricated as freeze-dried powder on the paper, allowing for long-term storage. A portable and cost-effective detection device has been designed to provide stable temperature control and analyze fluorescent signals, complementing the paper-based microfluidic system. This compact device measures 150 × 150 × 100 mm, weighs less than 1.8 kg, has an average power consumption of under 15 W, and supports external power supply. The device utilizes non-contact QR codes for information transmission, ensuring functionality even in areas without Internet connectivity. This platform is capable of simultaneously detecting five typical pathogenic microorganisms, with a detection limit of 1 copy/μL. It boasts several advantages, including miniaturization, lightweight design, low power consumption, portability, affordability, rapid detection, and ease of operation, making it highly suitable for on-site detection.

Siqi Cui

Kun Wang

Yuanzhan Yang

Xuefei Lv

Xiaoqiong Li

An integrated and paper-based microfluidic system employing LAMP-CRISPR and equipped with a portable device for simultaneous detection of pathogens

基于LAMP-CRISPR的集成纸基微流控系统及其便携式设备用于病原体同步检测

Abbreviation	Anal Bioanal Chem
Journal Impact	3.64
Quartiles(Global)	CHEMISTRY, ANALYTICAL(Q1)

ISSN	1618-2642, 1618-2650
h-index	192

Publication Information	Publisher: Springer Science and Business Media Deutschland GmbH，Publishing cycle: Semimonthly，Journal Type: journal，Open Access Journals: No
Basic data	Year of publication: 2001，Proportion of original research papers: 93.18%，Self Citation Rate:5.30%， Gold OA Rate: 27.90%
Average review cycle	网友分享经验：平均2.5个月
Average recruitment ratio	网友分享经验：60%

Analytical and Bioanalytical Chemistry

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