Journal of Mass Spectrometry最新文献

{"title":"“Touch&Play” Wood Typification by the MasSpec Pen","authors":"Adriano Reis,&nbsp;Caroline Pais Carvalho,&nbsp;Iasmim Lopes de Lima,&nbsp;Felipe R. P. Mansoldo,&nbsp;Alane Beatriz Vermelho,&nbsp;Rosineide Costa Simas,&nbsp;Livia S. Eberlin,&nbsp;Marcos N. Eberlin","doi":"10.1002/jms.5133","DOIUrl":"https://doi.org/10.1002/jms.5133","url":null,"abstract":"<p>We have investigated the ability of a MasSpec Pen (MSPen) “three-in-one” (extraction, transfer, and ionization) device coupled to a mass spectrometer to provide instantaneous chemical profiles that could promptly characterize wood samples from the mahogany (<i>Meliaceae)</i> family. For that, we selected a set of five representative wood species, that is, Brazilian mahogany (<i>Swietenia macrophylla</i>, also known as Honduran mahogany), two African mahoganies (<i>Khaya ivorensis and Khaya senegalensis</i>), and two “nongenuine” (“fake”) mahogany woods: cedar (<i>Cedrela odorata</i>) and andiroba (<i>Carapa guianensis</i>). By simply touching the superficially polished wood surface and after 3 s of automatic extraction, profiles of highly characteristic markers that effectively discriminated all five mahoganies were detected. The superficial surface of a wood Brazilian mahogany sample as compared with internal wood accessed via deep sanding showed minor profile changes mainly by shifts in the relative abundances of the wood markers, indicating that aging only marginally changes MSPen wood signatures. The direct “touch&amp;play” analysis offered by MSPen was therefore found to provide nondestructive, fast, sample-preparation-free, and reliable typification of woods. This “spatially free” device also allows broad screening because multiple points on the whole surface of any small or large-size intricate wood sample can be rapidly analyzed, demonstrating its high potential for forensic investigations, particularly for endangered species such as the Brazilian mahogany.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5133","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144171593","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Qualitative and Comparative Analysis of Chemical Constituents in Epimedii Folium From Four Species Based on UPLC-ZenoTOF-MS/MS","authors":"Jia Xue,&nbsp;Zhichen Cai,&nbsp;Dongyang Yi,&nbsp;Haijie Chen,&nbsp;Yongyi Zhou,&nbsp;Jingjing Shi,&nbsp;Cuihua Chen,&nbsp;Lisi Zou,&nbsp;Wei Yang,&nbsp;Xunhong Liu,&nbsp;Jianming Cheng","doi":"10.1002/jms.5146","DOIUrl":"https://doi.org/10.1002/jms.5146","url":null,"abstract":"<div>\u0000 \u0000 <p>Epimedii Folium (EF) is frequently used in clinical as traditional Chinese medicine with a long history in China. The Pharmacopoeia of the People's Republic of China (2020 Version) contains four species of the plants of the genus Epimedium as its medicinal sources, namely, <i>Epimedium brevicornu</i> Maxim (EBM), <i>E. sagittatum</i> (Sieb. et Zucc) Maxim (ESM), <i>E. pubescens</i> Maxim (EPM), and <i>E. koreanum</i> Nakai (EKN). However, the available studies on a comprehensive analysis of the chemical constituents in the above four species are much scarce. The objective of this study is to establish a method which uses ultra-high performance liquid chromatography coupled with time-of-flight tandem mass spectrometry (UPLC-ZenoTOF-MS/MS) to identify and characterize the chemical constituents in samples from different species. At the same time, multivariate statistical analysis is applied to screen the differential chemical constituents among different species. A total of <b>116</b> constituents were identified from different species of EF; and the possible cleavage pathways of various types of constituents were preliminarily inferred based on the fragmentation behavior of the main constituents. Besides, 23 differential characteristic constituents were screened based on variable importance in projection (VIP) value and <i>p</i>-value, of which nine constituents were common differential constituents. The intrinsic quality of EF was thoroughly assessed in this work using metabolomic analysis based on UPLC-ZenoTOF-MS/MS, which provides basic information for the identification of different varieties of EF, and serves as an experimental foundation for the sensible use of EF from various variations in therapeutic practice.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144140727","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of Simultaneous Analytical Method of Three Polypeptide Toxins α-Amanitin, β-Amanitin and Phalloidin in Poisonous Mushrooms and Human Serum Using UHPLC–MS/MS","authors":"Hang-Ji Ok,&nbsp;Eun-Young Park,&nbsp;Yongho Shin,&nbsp;Jeong-Han Kim,&nbsp;Min-Ho Song,&nbsp;Ji-Ho Lee","doi":"10.1002/jms.5145","DOIUrl":"https://doi.org/10.1002/jms.5145","url":null,"abstract":"<p>Accidental ingestion of toxic mushrooms remains a global public health concern because of the presence of highly potent peptide toxins such as α-amanitin, β-amanitin, and phalloidin. These compounds exhibit strong hepatotoxicity and can lead to acute liver failure and death. However, their rapid detection in biological and food matrices remains analytically challenging. Existing methods often require extensive sample preparation and are not suitable for urgent diagnostic applications. This study presents the development and validation of a rapid and sensitive analytical method for the simultaneous quantitation of α-amanitin, β-amanitin, and phalloidin in poisonous mushrooms and human serum. Among several preparation strategies evaluated, a method following direct extraction with 1% formic acid in methanol was selected for its speed, simplicity, and effectiveness in minimizing matrix interference. The method demonstrated excellent linearity (<i>r</i>² ≥ 0.99), low quantitation limits (10–50 ng/mL), and satisfactory recovery (72%–117%) and precision (RSD ≤ 19%) in both food and biological matrices. When applied to field-collected <i>Amanita virosa</i>, α-amanitin and β-amanitin were detected at 39 and 145 mg/kg, respectively, whereas no toxins were found in <i>Amanita volvata</i>. These findings demonstrate that the established method enables rapid and reliable detection of lethal peptide toxins with minimal sample preparation. The protocol is suitable for forensic investigations, clinical toxicology, and food safety monitoring. Its applicability in emergency settings underscores its potential as a practical tool for improving public health responses to mushroom poisoning incidents.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5145","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144100669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Surface and Subsurface Mass Spectrometric Analysis of Dexamethasone in Solid Pharmaceutical Dosage Forms","authors":"Matjaž Finšgar","doi":"10.1002/jms.5147","DOIUrl":"https://doi.org/10.1002/jms.5147","url":null,"abstract":"<p>This study presents an in-depth mass spectrometric investigation of dexamethasone (DEX) distribution within pharmaceutical tablets using time-of-flight secondary ion mass spectrometry (ToF-SIMS) combined with gas cluster ion beam (GCIB) sputtering. Fragmentation mechanism of DEX was identified, which enabled the determination of three-dimensional chemical imaging of the active ingredient in both surface and subsurface regions. The data reveal that a 4-mg DEX formulation exhibits a continuous and extended distribution of the drug into the tablet matrix, while a 0.5-mg formulation shows DEX localized in distinct, isolated domains. Topographical features and the overall composition of the surface were confirmed by complementary analyses employing atomic force microscopy (AFM) and x-ray photoelectron spectroscopy (XPS). These results demonstrate how molecule distribution patterns can be linked to formulation heterogeneity using advanced mass spectrometric techniques, opening new possibilities for pharmaceutical manufacturing quality control and optimization.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5147","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144085418","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spatial Multiomics Toward Understanding Neurological Systems","authors":"Elizabeth K. Neumann","doi":"10.1002/jms.5143","DOIUrl":"https://doi.org/10.1002/jms.5143","url":null,"abstract":"<p>Dynamic biological processes in the brain involve complex interactions between various cell types, and these interactions span multiple biological scales. Each of these domains are crucial in maintaining brain health. Traditional methods, such as transcriptomics and protein labeling, provide valuable insights but fail to capture the full molecular landscape of neurological function. Multimodal imaging, combining multiple imaging techniques, offers a more comprehensive approach to studying biological systems by integrating different omics technologies. Spatial metabolomics involves using techniques like mass spectrometry imaging to enable detection of metabolites within their native tissue context and reveals functional roles that are crucial for understanding disease. Spatial transcriptomics and proteomics contribute information on gene expression and protein function but face challenges in resolution and integration with other omics approaches. Combining metabolomics, transcriptomics, and proteomics will enhance our understanding of cellular interactions, but challenges remain in optimizing sample preparation, maintaining molecular integrity, and integrating data across omics layers. Future advancements in spatial multiomics, incorporating epigenetics and extending to whole-body or nanoscale imaging, will significantly advance our understanding of neuroscience and complex diseases like Alzheimer's disease or autism spectrum disorder.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5143","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143944682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The Impact of Different Alkylation Quenching Methods on Tryptic Activity and Protein Identification in Proteomics Sample Preparation","authors":"Yuan Gao,&nbsp;Min Wang,&nbsp;Lulu Wang,&nbsp;Xinglong Jia,&nbsp;Chunqiu Hu,&nbsp;Ping Liu,&nbsp;Bin Liu,&nbsp;Minjia Tan,&nbsp;Linhui Zhai","doi":"10.1002/jms.5141","DOIUrl":"https://doi.org/10.1002/jms.5141","url":null,"abstract":"<div>\u0000 \u0000 <p>The reduction and alkylation steps are crucial in shotgun proteomics sample preparation to ensure efficient protein digestion and prevent the reformation of artefactual disulfide bonds following proteolysis. Excessive alkylation reagents can lead to overalkylation side reactions, compromising the quality of proteomics sample detection. Previous research has predominantly focused on comparing the effects of various types or concentrations of reducing agents or alkylating reagents for proteomic sample preparation. However, there is a lack of studies systematically comparing the utilization of quenching agents for alkylation reactions and investigating their specific impact on tryptic digestion activity in proteomics sample preparation under conditions of excessive alkylation reagents. In this study, we comprehensively compared the impacts of three different alkylation quenching methods (including cysteine quenching, dithiothreitol [DTT] quenching, and no quenching) on proteomic sample preparation. The upstream sample processing included reduction with DTT or tris(2-carboxyethyl)phosphine (TCEP), followed by alkylation with iodoacetamide (IAA) or chloroacetamide (CAA). Our study demonstrates that the choice of quenching method significantly affects the number of identified proteins and peptides, missed cleavage rates at lysine or arginine residues during trypsin digestion, and the occurrence of overalkylation side reactions. Importantly, our findings indicate that cysteine quenching effectively preserves trypsin activity, ensuring high-quality protein sample preparation. This study provides a systematic analysis of various alkylation quenching methods in proteomic sample preparation and offers optimized experimental protocols and valuable data references for proteomics studies.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 6","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143925774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of a Rapid LC-MS/MS Method and Its Application for the Pharmacokinetic Analysis of Pacritinib in Rats","authors":"Ya Meng Wu,&nbsp;Kai Zheng,&nbsp;Luo Yi Huang,&nbsp;Jing Huan Ni,&nbsp;Peng Fei Tang,&nbsp;Jian Chang Qian,&nbsp;Zhong Xiang Xiao,&nbsp;Yun Lei Li","doi":"10.1002/jms.5142","DOIUrl":"https://doi.org/10.1002/jms.5142","url":null,"abstract":"<p>Pacritinib is a novel medication with certain limitations and unknowns in therapeutic applications. Due to the increased frequency of side effects such as fungal infections, nausea, and vomiting, the potential for drug interactions is significantly heightened. This study aimed to establish a quantitative analysis method for pacritinib and investigate its interactions with other drugs. A quantitative detection method for pacritinib in rat plasma was developed using LC-MS/MS, with ibrutinib as an internal standard. This method was subsequently applied to pharmacokinetic and drug–drug interaction studies in rats. The method demonstrated good linearity within the range of 1–1500 ng/mL, with an LLOQ of 1 ng/mL. Both intraday and interday precisions (RSD%) were less than 14.52%, and the recovery, matrix effect, and stability met FDA guidelines. The method proved effective for the quantitative detection of pacritinib in rat plasma. Pharmacokinetic studies revealed that isavuconazole significantly inhibited the metabolism of pacritinib compared to voriconazole, resulting in a 2.5-fold increase in <i>AUC</i>_{(0−<i>t</i>)}, a 2.6-fold increase in <i>AUC</i>_(0–∞), and a 3.0-fold increase in <i>C</i>_<i>max</i>. Additionally, the <i>CLz</i>/<i>F</i> value in the isavuconazole group decreased by 67%. This study successfully established a reliable LC-MS/MS method for detecting pacritinib plasma concentrations in rats. The findings indicate that isavuconazole is more likely to increase pacritinib blood exposure than voriconazole, highlighting the need for caution when combining isavuconazole with pacritinib in clinical practice.</p>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 5","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jms.5142","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143889038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ultra-High Performance Liquid Chromatography–Tandem Mass Spectrometry Method Development and Validation to Quantify Simultaneously Six Urinary DIALKYL Phosphate Metabolites of Organophosphorus Pesticides","authors":"Ngo Kien Đuc,&nbsp;Truong Nhat Khanh,&nbsp;Phan Nguyen Truong Thang,&nbsp;Tran Viet Hung,&nbsp;Pham Diem Thu,&nbsp;Le Thi Bich Chi,&nbsp;Vo Thi Kim Khuyen,&nbsp;Nguyen Duc Tuan","doi":"10.1002/jms.5128","DOIUrl":"https://doi.org/10.1002/jms.5128","url":null,"abstract":"<div>\u0000 \u0000 <p>The exposure to chemical pesticides is one of the world's concerns, especially in Vietnam, which is becoming a key player in global agriculture. The chronic long-term exposure to pesticides, especially organophosphorus groups poses increased health risks such as cancer and related diseases due to their hazardous metabolites. The characterization of urinary pesticides is essential to understand the pesticide exposure patterns. Therefore, this research aims to develop a liquid chromatography–tandem mass spectrometry procedure for the quantification of six dialkyl phosphate metabolites of organophosphorus pesticides based on simulated human urine containing dialkyl phosphates and urine samples of organophosphorus pesticides-exposed farmers in An Giang province of Vietnam. As a result, a highly sensitive procedure with a negative ion atmospheric pressure chemical ionization source, fosfomycin as internal standard and multireaction monitoring, was successfully validated in compliance with international guidelines for simultaneous quantitative determination of six dialkyl phosphates in human urine samples. Molecular and fragmented ions for quantification were consistent with the standard spectrum. The linear ranges of DMP, DEP, DMTP, DETP, DMDTP, and DEDTP were 5.29–1000.58, 5.10–1000.19, 5.10–1000.20, 5.06–1000.11, 5.06–1000.11, 5.30–1000.60, and 5.06–1000.12 ng/mL, respectively. The validation results showed that the selectivity, intraday and interday precision and accuracy, matrix effect, carry over, dilution, and stability of all the analytes were in the acceptable range. In total, 383 spot urine samples from people working with pesticides were satisfactorily analyzed by the proposed procedure. Over 80% of farmers were detected with at least one organophosphate metabolite, especially DEDTP with high concentrations, up to 5015.0 ng/mL, which alerts the high likelihood of pesticide exposure in the community of rural areas in Vietnam.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 5","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143879932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rapid Identification of Chemical Compounds in Danzhi Jiangtang Capsule Using Ultra-Performance Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometry Combined With Multiple Data Processing Techniques","authors":"Xiaojie Fu,&nbsp;Junting Zhou,&nbsp;Jindong Zhao,&nbsp;Rui Yang,&nbsp;An Zhou,&nbsp;Zhaohui Fang,&nbsp;Huan Wu","doi":"10.1002/jms.5140","DOIUrl":"https://doi.org/10.1002/jms.5140","url":null,"abstract":"<div>\u0000 \u0000 <p>Danzhi Jiangtang capsule (DJC) is a traditional Chinese medicine prescription that has been clinically used to treat Type 2 diabetes mellitus and its complications. However, research on the chemical compounds present in DJC remains limited. In this study, an analytical strategy based on ultra-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF/MS) was developed for the rapid and systematic characterization of chemical compounds in DJC. Firstly, a DJC self-built database was established, and UPLC-Q-TOF/MS was applied for comprehensive profiling of DJC's chemical compounds. Then, <i>R</i> language combined with MZmine was used for data preprocessing to construct the ion information list and extract effective data. Finally, the compounds were identified by multiple data processing techniques (multiple-point screening mass defect filtering [MDF], extracted ion chromatogram [EIC], neutral loss filter [NLF], diagnostic fragment ion filtering [DFIF], and direct identification method [including retention time, fragment behavior and reference substances]). Eventually, 137 compounds were characterized from DJC, including 19 monoterpenoids, 26 triterpenoids, 8 flavonoids, 12 iridoids, 7 phenylethanoid glycosides, 8 acetophenones, 23 organic acids, 2 violet ketones, 13 cyclic peptides, 8 alkaloids, 2 fatty acids, and 9 other compounds. Among these, 16 compounds were verified using reference substances. The study indicated that the analytical strategy established in this study effectively supports the in-depth study of DJC's chemical constituents and provides essential data for subsequent in vivo studies.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 5","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143875528","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of Botanicals Based on Their Mass Spectrum Fingerprints Using Ultra-Performance Liquid Chromatography-Mass Spectrometry","authors":"Akhilesh Kumar,&nbsp;Dipak Kumar Mishra,&nbsp;Sanjeev Kanojiya","doi":"10.1002/jms.5131","DOIUrl":"https://doi.org/10.1002/jms.5131","url":null,"abstract":"<div>\u0000 \u0000 <p>In the current scenario, herbal raw materials are identified via morphotaxonomy, microscopic pharmacognosy, or DNA barcoding. However, these methods do not reveal their chemical integrity, while plant raw materials play a crucial role in the quality of plant-based medicine. To overcome this limitation, we used a mass spectrometry-based method to identify 30 botanicals. This assay followed a standard operating procedure (SOP) from sample preparation to the reference library's mass spectrum fingerprint (MSFP) search. The MS1 score showed a similarity index between the input data and the reference mass spectrum. A more than 50% MS1 score was the critical threshold for accurately identifying botanicals based on their chemical integrity. Interestingly, the analysis of 30 different plant species yielded no false results. The results were 100% accurate and selective for tested botanical samples. However, we found that the standard deviation of analytical assays and biological replicates was ± 3.5 and ± 6.3 (MS1 score) for all analyzed samples, respectively. Intraspecies variability showed MS1 scores &gt; 50% ± 10, whereas interspecies variability was observed with MS1 scores &lt; 50% ± 10. The MS1 score was observed, dependent on the plant species, ranging from 53.00% (± 2.65) to 89.76% (± 4.08). In addition, the method was tested to see how seasonal and geographical changes affected search results. The MS1 score changed by less than 15%. We simultaneously created a chemical barcode (unique molecular weight sequence) for each plant species to validate search results and ensure the reliable identification of botanicals.</p>\u0000 </div>","PeriodicalId":16178,"journal":{"name":"Journal of Mass Spectrometry","volume":"60 5","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856959","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}