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Diagnosis of respiratory conditions using exhaled breath condensate using Inflammacheck® and advanced analytics: insights from the VICTORY study. 使用Inflammacheck®呼气冷凝物和高级分析技术诊断呼吸系统疾病:来自VICTORY研究的见解。
IF 3.7 4区 医学 Q1 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-05-08 DOI: 10.1088/1752-7163/add17c
L Fox, L G D'Cruz, M Chauhan, J Gates, N Szarazova, R De Vos, A Hicks, T Brown, R Stores, A J Chauhan

Lung cancer, the third leading cause of death in England, is challenging to diagnose early. Traditional methods are costly, time-consuming and uncomfortable. Exhaled breath condensate (EBC) analysis with the Inflammacheck® device offers a non-invasive alternative, employing advanced analytics like t-distributed stochastic neighbour embedding (t-SNE), Bhattacharyya distances and network maps to differentiate respiratory conditions. The VICTORY study recruited participants (age ⩾ 16) with physician-confirmed respiratory conditions (asthma, chronic obstructive pulmonary disease, bronchiectasis, interstitial lung disease, lung cancer, pneumonia or a breathing pattern disorder) from inpatient and outpatient settings at a single NHS university hospital. EBC was collected using the Inflammacheck® device, to assess seven parameters: H2O2levels, peak CO2percentage, peak breath humidity, peak breath temperature, exhalation flow rate, exhalation duration and sample collection time. After standardisation of EBC data, t-SNE was employed, Bhattacharyya distances calculated on tSNE components, network maps generated, and hierarchical clustering performed to illustrate the distinct classifications of the respiratory conditions based on the EBC parameters. The study included 282 participants. Multinomial logistic regression revealed elevated exhaled H2O2increased the odds of pneumonia (25.7-fold) and lung cancer (3.6-fold). t-SNE analysis showed distinct disease clusters, with Bhattacharyya distances for lung cancer and pneumonia demonstrating good separability from other conditions. Hierarchical clustering confirmed clear group distinctions, as visualised in heatmaps and dendrograms. The integration of advanced dimensionality reduction techniques t-SNE, combined with Bhattacharyya distance-based network mapping to interpret the EBC results facilitated discrimination between respiratory diseases. These methods were chosen over standard machine-learning classifiers due to their ability to provide intuitive, interpretable visualisations of complex data relationships, complementing their strong discriminatory power. Harnessing these analytical tools facilitated disease discrimination, particularly for lung cancer and pneumonia, suggesting promise as a diagnostic aid, paving the way for improved clinical decision-making and patient care.

肺癌是英国第三大死因,早期诊断具有挑战性。传统的方法成本高,耗时长,而且不舒服。使用Inflammacheck®设备进行呼气冷凝水(EBC)分析提供了一种非侵入性的替代方案,采用t分布随机邻居嵌入(t-SNE)、Bhattacharyya距离和网络地图等高级分析来区分呼吸状况。VICTORY研究招募了在单一NHS大学医院的住院和门诊环境中患有医生确认的呼吸系统疾病(哮喘,慢性阻塞性肺病,支气管扩张,间质性肺病,肺癌,肺炎或呼吸模式障碍)的参与者(年龄大于或等于16岁)。使用Inflammacheck®设备采集EBC,评估七个参数:h2o2水平、峰值co2百分比、峰值呼吸湿度、峰值呼吸温度、呼气流速、呼气持续时间和样本采集时间。在标准化EBC数据后,采用t-SNE,在tSNE分量上计算Bhattacharyya距离,生成网络图,并进行分层聚类,以说明基于EBC参数的呼吸条件的不同分类。这项研究包括282名参与者。多项logistic回归分析显示,呼出的h2o2浓度升高使肺炎(25.7倍)和肺癌(3.6倍)的发生几率增加。t-SNE分析显示不同的疾病群,肺癌和肺炎的巴塔查里亚距离与其他疾病具有良好的可分离性。在热图和树状图中,分层聚类证实了明显的群体差异。整合先进的降维技术t-SNE,结合Bhattacharyya基于距离的网络映射来解释EBC结果,促进了呼吸系统疾病之间的区分。之所以选择这些方法而不是标准的机器学习分类器,是因为它们能够提供直观的、可解释的复杂数据关系的可视化,并补充了它们强大的区分能力。利用这些分析工具促进了疾病的辨别,特别是肺癌和肺炎的辨别,表明有望成为一种诊断辅助工具,为改进临床决策和患者护理铺平道路。
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引用次数: 0
Broadening the diagnostic landscape ofMycobacterium tuberculosisinfection: analyzing exhaled breath. 拓宽结核分枝杆菌感染的诊断领域:分析呼出气体。
IF 3.7 4区 医学 Q1 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-05-06 DOI: 10.1088/1752-7163/adcfba
Lotte W Nijman, Simona M Cristescu, Robert S Jansen

Mycobacterium tuberculosis(TB) is a deadly infectious agent that infects over 10 million people every year. Early detection ofM. TBinfection is essential for effective treatment and reduction of emerging drug resistance. However, current diagnostic methods are limited by lengthy procedures, invasive sampling or low sensitivity. Especially in the case of HIV co-infection, pediatric patients, EPTB and drug-resistant TB, obtaining adequate samples and detecting and treating TB is challenging. Breath analysis is an alternative tool for TB diagnosis that can potentially overcome the limitations associated with conventional techniques. Nevertheless, TB breath tests are still in their infancy. This review provides an overview of recent advances in breath analysis for TB detection. We discuss the different biomarkers found for TB detection in exhaled breath and their strengths and limitations for the disease diagnostics. We conclude that breath analysis could be a promising TB diagnosis tool, calling for standardization of breath collection and validation of data obtained with various analysis techniques to ensure both sensitivity and specificity required in practice.

结核分枝杆菌(TB)是一种致命的传染性病原体,每年感染超过1000万人。早期发现m。结核感染对于有效治疗和减少新出现的耐药性至关重要。然而,目前的诊断方法受到冗长的程序、侵入性取样或低灵敏度的限制。特别是在艾滋病毒合并感染、儿科患者、EPTB和耐药结核病的情况下,获得足够的样本以及检测和治疗结核病具有挑战性。呼吸分析是结核病诊断的一种替代工具,可以潜在地克服与传统技术相关的局限性。然而,结核病呼吸测试仍处于起步阶段。本文综述了呼气分析用于结核病检测的最新进展。我们讨论了在呼出气体中发现的用于结核病检测的不同生物标志物及其在疾病诊断中的优势和局限性。我们得出结论,呼气分析可能是一种很有前途的结核病诊断工具,需要标准化呼气收集和验证各种分析技术获得的数据,以确保实践所需的敏感性和特异性。
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引用次数: 0
A device for volatile organic compound (VOC) analysis from skin using heated dynamic headspace sampling. 一种使用加热动态顶空取样从皮肤中分析挥发性有机化合物(VOC)的装置。
IF 3.7 4区 医学 Q1 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-05-06 DOI: 10.1088/1752-7163/adccef
Flore M Hervé, Eva Borras, Patrick Gibson, Mitchell M McCartney, Nicholas J Kenyon, Cristina E Davis

Human skin is an important source of volatile organic compounds (VOCs) offering noninvasive methods to gain clinical metabolite information. This work was focused on the development of a skin sampling device based on a dynamic headspace sampling method with the addition of temperature to increase VOC metabolite recovery. The device preconcentrates skin VOC emissions onto a sorbent substrate, which can either be preserved for offline analysis or attached to a real time sensor downstream. In this work, skin VOC samples were analyzed offline using thermal desorption-gas chromatography-mass spectrometry. A list of 10 common skin VOCs was pre-selected to optimize parameters of sampling time, sampling temperature, and sorbent selection. Overall, this study highlights an effective skin VOC sampling technology with a heating dimension (40 °C, rather than 30 °C or no heating) with a sampling time of 15 min (rather than 5 or 30 mins) and onto Tenax TA sorbent (rather than PDMS), which collectively increases the recovery of compounds with lower vapor pressure and decreases the observed variability in skin VOC measurements. Finally, a list of 79 skin VOC compounds were detected and identified within a cohort of 20 young, healthy volunteers.

人体皮肤是挥发性有机化合物(VOCs)的重要来源,为获得临床代谢物信息提供了无创方法。本工作的重点是开发一种基于动态顶空采样方法的皮肤采样装置,并增加温度以提高VOC代谢物的回收率。该设备将皮肤VOC排放预浓缩到吸附剂基板上,该基板既可以保存用于离线分析,也可以连接到下游的实时传感器。在这项工作中,皮肤VOC样品采用热解吸-气相色谱-质谱法进行离线分析。预先选择10种常见的皮肤挥发性有机化合物,优化采样时间、采样温度和吸附剂的选择参数。总体而言,本研究强调了一种有效的皮肤VOC采样技术,该技术具有加热尺寸(40°C,而不是30°C或不加热),采样时间为15分钟(而不是5或30分钟),并使用Tenax TA吸附剂(而不是PDMS),这些技术共同提高了具有较低蒸汽压的化合物的回收率,并减少了皮肤VOC测量中观察到的可变性。最后,在20名年轻健康志愿者的队列中检测并鉴定了79种皮肤VOC化合物。
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引用次数: 0
Effect of increased cardiac output on pseudo-steady state exhaled ciprofol concentrations in a beagle model. 在小猎犬模型中增加心输出量对假稳态呼出环丙酚浓度的影响。
IF 3.7 4区 医学 Q1 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-05-06 DOI: 10.1088/1752-7163/adcfbb
Xiaoxiao Li, Pan Chang, Qipu Feng, Xing Liu, Zhongjun Zhao, Yixiang Duan, Wensheng Zhang

Online breath analysis provides a non-invasive method for monitoring drug concentrations. Ciprofol, a novel intravenous anesthetic, shows potential for real-time monitoring. However, the impact of changes in cardiac output (CO) on ciprofol concentration in exhaled breath (Ce-cipro) remains unclear. This study aims to evaluate the effect of CO changes on Ce-cipro monitoring during anesthesia. Eight beagles were randomly divided into the ciprofol group (Group Cipro,n= 4) or the ciprofol + dobutamine group (Group Cipro + Dobu,n= 4). Ciprofol was intravenously infused at a rate of 0.125 mg kg-1h-1for 1 h. In the Cipro + Dobu group, dobutamine was administered at 35 min to increase CO. Ce-cipro was continuously monitored using the vacuum ultraviolet and time-of-flight mass spectrometry (VUV-TOF MS). CO was monitored at 0, 30, and 50 min using Doppler ultrasound. Mean arterial pressure (MAP) was maintained within ±20% of baseline between 40 and 50 min by adjusting the dobutamine infusion rate. The results indicated that in both groups, Ce-cipro levels gradually increased and reached a pseudo-steady state at around 30 min. However, no significant difference in Ce-cipro was observed in the Cipro + Dobu group between the 35-40 min (178.13 ± 71.67 pptv) and 50-55 min (181.89 ± 77.07 pptv) intervals (P= 0.05). This study suggests that when MAP is maintained within ±20% of preoperative levels, changes in CO do not significantly affect Ce-cipro monitoring. This finding provides valuable evidence supporting the application of online Ce-cipro monitoring in clinical anesthesia.

在线呼吸分析为监测药物浓度提供了一种非侵入性方法。环丙酚,一种新型静脉麻醉剂,显示出实时监测的潜力。然而,心输出量(CO)的变化对呼出气体中环丙酚浓度(Ce-cipro)的影响尚不清楚。本研究旨在评价麻醉过程中CO的变化对Ce-cipro监测的影响。8只小猎犬随机分为环丙酚组(环丙酚组,n= 4)和环丙酚+多巴酚丁胺组(环丙酚+多酚组,n= 4)。环丙酚以0.125 mg kg-1h-1的速率静脉滴注1h。环丙酚+多酚组在35 min时给药多巴酚丁胺以增加CO。使用真空紫外和飞行时间质谱(VUV-TOF MS)连续监测ce -环丙酚。分别于0、30、50 min用多普勒超声监测CO。通过调节多巴酚丁胺输注速率,使平均动脉压(MAP)在40 ~ 50 min内维持在基线的±20%以内。结果显示,两组患者Ce-cipro水平均逐渐升高,在30 min左右达到准稳态,而Cipro + Dobu组Ce-cipro在35-40 min(178.13±71.67 pptv)和50-55 min(181.89±77.07 pptv)时间间隔间无显著差异(P= 0.05)。本研究表明,当MAP维持在术前水平的±20%时,CO的变化不会显著影响Ce-cipro的监测。这一发现为Ce-cipro在线监测在临床麻醉中的应用提供了有价值的证据。
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引用次数: 0
Challenges in the identification and quantitation in on-line breath analysis. 在线呼气分析中识别和定量的挑战。
IF 3.7 4区 医学 Q1 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-04-23 DOI: 10.1088/1752-7163/adc9da
Timon Käser, Stamatios Giannoukos, Renato Zenobi

The identification and quantitation of volatile organic compounds (VOCs) in exhaled human breath has attracted considerable interest due to its potential application in medical diagnostics, environmental exposure assessment, and forensic applications. Secondary electrospray ionization-mass spectrometry (SESI-MS) is a method capable of detecting thousands of VOCs. Nevertheless, most studies using SESI-MS for breath analysis have relied primarily on MS1measurements for identifications and quantification, which are susceptible to misassignments and errors. In this study, we targeted several endogenous compounds (C5 to C10 aldehydes, limonene and pyridine), known to occur in breath. These compounds were measured and quantified in exhaled breath from 12 volunteers over several days using three different acquisition methods: full scan, targeted selected ion monitoring and parallel reaction monitoring. These methods were used for identification and quantification by comparing with measurements of external standards. High-abundance features such as limonene and pyridine were successfully identified and quantified in exhaled human breath with all three methods, with MS2measurements supporting identification, albeit with limitations to separate between limonene andα-/β-pinene. For low-abundance features, the study highlights the challenges of false assignments in SESI-MS, even with MS2measurements. This was demonstrated in the case of aldehydes, which could not be reliably separated from isomeric ketones present in breath, leading to incorrect quantification.

人类呼出气体中挥发性有机化合物(VOCs)的鉴定和定量由于其在医疗诊断、环境暴露评估和法医应用方面的潜在应用而引起了相当大的兴趣。二次电喷雾电离质谱法(SESI-MS)是一种能够检测数千种挥发性有机化合物的方法。然而,大多数使用SESI-MS进行呼吸分析的研究主要依赖于MS1测量来进行识别和量化,这很容易发生错配和错误。在这项研究中,我们针对几种已知存在于呼吸中的内源性化合物(C5至C10醛、柠檬烯和吡啶)。这些化合物在12名志愿者呼出的气体中进行了数天的测量和量化,使用了三种不同的采集方法:全扫描(FS)、靶向选择离子监测(t-SIM)和平行反应监测(PRM)。这些方法通过与外部标准的测量值进行比较来进行鉴定和定量。虽然柠檬烯和α-/β-蒎烯的分离存在局限性,但这三种方法都成功地鉴定和定量了人类呼出气体中的高丰度特征,如柠檬烯和吡啶,MS2测量支持鉴定。对于低丰度特征,该研究强调了在SESI-MS中错误分配的挑战,即使使用MS2测量。这在醛的情况下得到了证明,醛不能可靠地与呼吸中存在的异构体酮分离,导致不正确的定量。
{"title":"Challenges in the identification and quantitation in on-line breath analysis.","authors":"Timon Käser, Stamatios Giannoukos, Renato Zenobi","doi":"10.1088/1752-7163/adc9da","DOIUrl":"10.1088/1752-7163/adc9da","url":null,"abstract":"<p><p>The identification and quantitation of volatile organic compounds (VOCs) in exhaled human breath has attracted considerable interest due to its potential application in medical diagnostics, environmental exposure assessment, and forensic applications. Secondary electrospray ionization-mass spectrometry (SESI-MS) is a method capable of detecting thousands of VOCs. Nevertheless, most studies using SESI-MS for breath analysis have relied primarily on MS<sup>1</sup>measurements for identifications and quantification, which are susceptible to misassignments and errors. In this study, we targeted several endogenous compounds (C5 to C10 aldehydes, limonene and pyridine), known to occur in breath. These compounds were measured and quantified in exhaled breath from 12 volunteers over several days using three different acquisition methods: full scan, targeted selected ion monitoring and parallel reaction monitoring. These methods were used for identification and quantification by comparing with measurements of external standards. High-abundance features such as limonene and pyridine were successfully identified and quantified in exhaled human breath with all three methods, with MS<sup>2</sup>measurements supporting identification, albeit with limitations to separate between limonene and<i>α</i>-/<i>β</i>-pinene. For low-abundance features, the study highlights the challenges of false assignments in SESI-MS, even with MS<sup>2</sup>measurements. This was demonstrated in the case of aldehydes, which could not be reliably separated from isomeric ketones present in breath, leading to incorrect quantification.</p>","PeriodicalId":15306,"journal":{"name":"Journal of breath research","volume":" ","pages":""},"PeriodicalIF":3.7,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143803404","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exhaled breath acetone in predicting the presence and severity of respiratory failure. 呼气丙酮预测呼吸衰竭的存在和严重程度。
IF 3.7 4区 医学 Q1 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-04-17 DOI: 10.1088/1752-7163/adc9d9
Yating Wang, Chunwei He, Ziyu Fu, Hui Wang, Dedong Ma

Respiratory failure (RF) has a high mortality rate and poor prognosis, making the development of novel non-invasive biomarkers crucial. Hypoxia promotes lipolysis, increasing free fatty acid (FFA) and ketones. Exhaled breath acetone (EBA), a volatile component of ketone bodies, may be linked to the presence and severity of RF. In this study, 156 patients were enrolled and categorized based on arterial blood gas analysis into RF group (N= 74) and control group (N= 82). The EBA was compared between the two groups. RF patients were classified by PaO2/FiO2(P/F): high P/F (200 ⩽ P/F < 300 mmHg;N= 42) and low P/F (P/F < 200 mmHg;N= 32), and subsequently EBA was compared. Multivariate and multiple-model logistic regression analyses were employed to investigate the impacts of EBA on the RF. Additionally, receiver operator characteristic curve was utilized to evaluate the diagnostic efficacy of EBA. The RF group presented a significantly higher EBA [1.61 (0.98-2.57) vs 1.24 (0.86-1.69) ppm,P= 0.001], compared to the control group. The EBA within the low P/F group was higher than within the high P/F group [2.43 (1.57-3.23) vs 1.37 (0.91-1.83) ppm,P< 0.001]. EBA was conspicuously negatively correlated with PaO2/FiO2, and positively correlated with beta-hydroxybutyrate and FFA. Logistic regression analyses demonstrated that EBA was correlated with the presence and severity of RF. The area under curve of EBA in the diagnosis of RF and low P/F were 0.651 (95% CI: 0.564-0.738,P= 0.001) and 0.763 (95% CI: 0.652-0.875,P< 0.001). EBA can serve as a valuable predictor for the presence and severity of RF.

呼吸衰竭(RF)死亡率高,预后差,因此开发新的无创生物标志物至关重要。缺氧促进脂肪分解,增加游离脂肪酸(FFA)和酮。呼出的丙酮(EBA)是酮体的挥发性成分,可能与射频的存在和严重程度有关。本研究纳入156例患者,根据动脉血气分析分为RF组(N= 74)和对照组(N= 82)。比较两组患者的EBA。将RF患者按PaO2/FiO2(P/F)分为高P/F(200±P/F < 300 mmHg, N= 42)和低P/F (P/F < 200 mmHg, N= 32),并进行EBA比较。采用多变量和多模型logistic回归分析探讨EBA对射频的影响。此外,采用受试者操作者特征曲线评价EBA的诊断效果。与对照组相比,RF组的EBA显著升高[1.61(0.98-2.57)对1.24 (0.86-1.69)ppm,P= 0.001]。低P/F组的EBA高于高P/F组[2.43(1.57-3.23)比1.37 (0.91-1.83)ppm,P< 0.001]。EBA与PaO2/FiO2呈显著负相关,与β -羟基丁酸和FFA呈正相关。Logistic回归分析显示EBA与RF的存在和严重程度相关。EBA诊断RF和低P/F的曲线下面积分别为0.651 (95% CI: 0.564 ~ 0.738,P= 0.001)和0.763 (95% CI: 0.652 ~ 0.875,P< 0.001)。EBA可以作为RF存在和严重程度的有价值的预测因子。
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引用次数: 0
Stomach cancer identification based on exhaled breath analysis: a review. 基于呼气分析的胃癌鉴别研究进展。
IF 3.7 4区 医学 Q1 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-04-15 DOI: 10.1088/1752-7163/adc979
E Poornima, E Chandra, Porkodi Rajendran, P B Pankajavalli

Early prediction of cancer is crucial for effective treatment decisions. Stomach cancer is one of the worst malignancies in the world because it does not reveal the growth in symptoms. In recent years, non-invasive diagnostic methods, particularly exhaled breath analysis, have attracted interest in detecting stomach cancer. This review discusses invasive and non-invasive diagnostic methods for stomach cancer, with a special emphasis on breath analysis and electronic nose (e-nose) technology. Various analytical methods have been used to analyze volatile organic compounds (VOCs) associated with stomach cancer. Gas chromatography-mass Spectrometry is one of the most widely used techniques. These techniques enable the detection and analysis of VOCs, offering a promising route for early stomach cancer diagnosis. The e-nose system has been introduced as a cost-effective and portable alternative for VOC detection in stomach cancer to overcome the challenges associated with conventional methods. This review discusses the advantages and disadvantages of the e-nose system. This review recommends that e-nose sensors, combined with advanced pattern recognition techniques, be utilized to enable rapid and reliable diagnosis of stomach cancer.

癌症的早期预测对有效的治疗决策至关重要。胃癌是世界上最严重的恶性肿瘤之一,因为它不会显示出症状的增长。近年来,非侵入性诊断方法,特别是呼气分析,已引起人们对胃癌检测的兴趣。本文综述了胃癌的有创和无创诊断方法,重点介绍了呼吸分析和电子鼻技术。胃癌相关挥发性有机化合物(VOCs)的分析方法多种多样,其中气相色谱-质谱联用(GC-MS)是应用最广泛的分析方法之一。本文综述了非侵入性呼吸方法,以及电子鼻系统的集成。这些技术使VOCs的检测和分析成为可能,为胃癌的早期诊断提供了一条有希望的途径。为了克服与传统方法相关的挑战,电子鼻系统已被引入,作为一种具有成本效益和便携式的VOC检测替代方案。本文综述了电子鼻系统的优缺点。本文建议将电子鼻传感器与先进的模式识别技术相结合,以实现胃癌的快速可靠诊断。
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引用次数: 0
Collection of Δ9-tetrahydrocannabinol from breath by liquid secondary adsorption analyzed with mass spectrometry: a technical note. 液相二次吸附质谱法收集呼气中△9-四氢大麻酚:技术说明。
IF 3.7 4区 医学 Q1 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-04-11 DOI: 10.1088/1752-7163/adc7d1
Mikko Määttä, Pedro Fraccarolli, Jared Boock, Raj Attariwala

We introduce a novel method for efficient collection of analytes of low volatility from human breath, liquid secondary adsorption (LSA), and the application of this method to drug detection with mass spectrometry. Cannabis legalization has occurred in many jurisdictions, creating a need for a simple method for detection of recency of use. Most existing breath sampling methods rely on a time consuming and complex process of adsorption of the analyte of interest, and still often result in low collection efficiencies. The pilot study shows the capability of a breath capture technique and mass spectrometry add on analysis device (Cannabix Breath Analysis System) to easily collect breath samples in the field and rapidly analyze them without complex sample preparation. The study also shows correlation between the breath data collected with this method and blood Δ9-tetrahydrocannabinol (THC) levels.

介绍了一种高效采集人体呼吸中低挥发性分析物的新方法——液体二次吸附法(LSA),并将该方法应用于药物质谱检测。大麻合法化已在许多司法管辖区发生,因此需要一种简单的方法来检测最近的使用情况。大多数现有的呼吸采样方法依赖于一个耗时和复杂的过程的吸附感兴趣的分析物,仍然经常导致低收集效率。初步研究表明,呼吸捕获技术和质谱分析设备(大麻呼吸分析系统)能够轻松地在现场收集呼吸样本并快速分析,而无需复杂的样品制备。该研究还显示了用这种方法收集的呼吸数据与血液Δ9-tetrahydrocannabinol(四氢大麻酚)水平之间的相关性。
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引用次数: 0
Rapid, non-invasive breath analysis for enhancing detection of silicosis using mass spectrometry and interpretable machine learning. 利用质谱法和可解释的机器学习进行快速、无创的呼吸分析,以加强对矽肺病的检测。
IF 3.7 4区 医学 Q1 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-03-21 DOI: 10.1088/1752-7163/adbc11
Merryn J Baker, Jeff Gordon, Aruvi Thiruvarudchelvan, Deborah Yates, William A Donald

Occupational lung diseases, such as silicosis, are a significant global health concern, especially with increasing exposure to engineered stone dust. Early detection of silicosis is helpful for preventing disease progression, but existing diagnostic methods, including x-rays, computed tomography scans, and spirometry, often detect the disease only at late stages. This study investigates a rapid, non-invasive diagnostic approach using atmospheric pressure chemical ionization-mass spectrometry (APCI-MS) to analyze volatile organic compounds (VOCs) in exhaled breath from 31 silicosis patients and 60 healthy controls. Six different interpretable machine learning (ML) models with Shapley additive explanations (SHAP) were applied to classify these samples and determine VOC features that contribute the most significantly to model accuracy. The extreme gradient boosting classifier demonstrated the highest performance, achieving an area under the receiver-operator characteristic curve of 0.933 with the top ten SHAP features. Them/z442 feature, potentially corresponding to leukotriene-E3, emerged as a significant predictor for silicosis. The VOC sampling and measurement process takes less than five minutes per sample, highlighting its potential suitability for large-scale population screening. Moreover, the ML models are interpretable through SHAP, providing insights into the features contributing to the model's predictions. This study suggests that APCI-MS breath analysis could enable early and non-invasive diagnosis of silicosis, helping to improve disease outcomes.

职业性肺病,如矽肺病,是一个重大的全球健康问题,特别是随着越来越多地接触工程石尘。矽肺的早期发现有助于预防疾病进展,但现有的诊断方法,包括x射线,计算机断层扫描和肺活量测定法,通常只能在晚期发现疾病。本研究探讨了一种快速、无创的诊断方法,使用大气压化学电离-质谱(APCI-MS)分析31名矽肺患者和60名健康对照者呼出气体中的挥发性有机化合物(VOCs)。六种不同的可解释机器学习(ML)模型与Shapley加性解释(SHAP)被应用于分类这些样本,并确定对模型准确性贡献最大的VOC特征。极端梯度增强分类器表现出最好的性能,在接收算子特征曲线下的面积为0.933,具有前10个SHAP特征。m/z 442特征,可能对应于白三烯- e3,成为矽肺病的重要预测因子。挥发性有机化合物的采样和测量过程每个样本需要不到五分钟,突出了其潜在的适合大规模人群筛选。此外,机器学习模型可以通过SHAP进行解释,从而深入了解有助于模型预测的特征。本研究表明,APCI-MS呼吸分析可以实现矽肺的早期和非侵入性诊断,有助于改善疾病预后。
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引用次数: 0
Exhaled carbon monoxide: variations due to collection method and physiology. 呼出的一氧化碳:由于收集方法和生理的变化。
IF 3.7 4区 医学 Q1 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-03-14 DOI: 10.1088/1752-7163/adba05
Shahriar Arbabi, Eric P Smith, Jacob J Fondriest, Nagako Akeno, Robert S Franco, Robert M Cohen

The measurement of exhaled carbon monoxide (eCO) is relevant to understanding normal physiology and disease states but has been limited by deficiencies in valid sampling protocols, accurate and feasible measurement methods, and the understanding of normal physiological variation. The purposes of this study were (1) to compare the three collection methods for eCO and (2) to gain a better understanding of patterns of normal variation by obtaining repeated daily and weekly measurements. We compared three techniques to sample eCO: continuous breathing(ConB), breath-holding(BrH), and short rebreathing (SrB). We used a Carbolyzer mBA-2000 instrument that involves an electrochemical method to quantify CO, with the final value corrected for ambient CO. InPhase I, we comparedConBwithBrHin 10 healthy non-smokers (5 male, five female). On day 1, the eCO was determined from 07:30 to 17:00 (11 samples), and the first four morning time points were repeated on days 7, 14, and 21.ConBhad a lower eCO thanBrH,and eCO2was frequently below the threshold of 4.6% compatible with inadequate alveolar sampling. The eCO measured by theConBandBrHmethods increased during the day and showed week-to-week variability. InPhase II, we compared theBrHandSrBtechniques by collecting prebreakfast samples weekly for four weeks in 30 healthy non-smokers (15 male,15 female). Comparing theSrBvs. theBrHmethod,SrBwas the easier for the participants to perform, generated higher eCO (∼ 0.5 ppm), and produced higher eCO2 levels (5.2% ± 0.3 vs. 5.0% ± 0.2); Importantly,Phase IIstudy revealed that week-to-week changes in prebreakfast fasting eCO for individual participants were ⩾1.0 ppm in ∼ 37%. This variability complicates the interpretation of the relationship between small changes in eCO and the underlying physiological or disease states.

呼出一氧化碳(eCO)的测量与了解正常生理和疾病状态有关,但由于缺乏有效的采样方案、准确可行的测量方法以及对正常生理变化的理解而受到限制。本研究的目的是:(1)比较eCO的三种收集方法;(2)通过每日和每周的重复测量来更好地了解正常变化的模式。我们比较了三种方法:连续呼吸(ConB)、屏气(BrH)和短时间再呼吸(SrB)。我们使用了Carbolyzer mBA-2000仪器,该仪器包括电化学方法来量化CO,并根据环境CO校正了最终值。在第一阶段,我们比较了10名健康非吸烟者(5名男性,5名女性)的ConB和BrH。在第1天,从0730到1700(11个样本)测定eCO,并在第7、14和21天重复前4个早晨时间点。ConB的eCO低于BrH, eCO2经常低于4.6%的阈值,这与肺泡采样不足相一致。ConB和BrH方法测得的eCO在白天增加,并表现出周变化。在第二阶段,我们通过每周收集30名健康非吸烟者(15名男性,15名女性)的早餐前样本来比较BrH和SrB技术,为期四周。SrB法与BrH法比较,SrB法更容易被试执行,产生更高的eCO (~0.5 ppm),产生更高的eCO2水平(5.2%±0.3 vs 5.0%±0.2);重要的是,II期研究显示,个别参与者早餐前禁食eCO的周变化≥1.0 ppm,占37%。这种可变性使对eCO微小变化与潜在生理或疾病状态之间关系的解释复杂化。
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Journal of breath research
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