Wiley Registry/NIST Mass Spectral Library 2023

技术 气相色谱-质谱数据库, 液相色谱-质谱数据库

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概述

来自光谱数据领导者

全面覆盖各类化合物,结果更放心

两大必备质谱库联手带来超强体验

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Wiley Registry/NIST 质谱库 2023 版是目前市场上最全面的组合质谱库,含 300 多万条光谱(包括电离和串联质谱数据),是鉴定一般未知化合物的不二之选。化合物种类覆盖广泛且不断更新,确保适用于各类应用场景和分析物的鉴定。

对任何一个质谱分析实验室而言,2023 版 Wiley Registry / NIST 质谱库都是极为重要的资源,原因不胜枚举,在此仅略列一二:

  • 广泛覆盖各类化合物,用于靶向和非靶向分析——借助全面的数据集,提高鉴定速度和成功率。
  • 2023 版本扩大了全球专利的覆盖范围,囊括美国、中国、日本和欧洲,确保您的实验室掌握最新的专利信息。
  • 光谱记录包含其他可搜索信息,如物理性质、结构和 DOI(如有),有助于进一步缩小结果范围。
  • 数据由 Wiley 的内部和外部专家精心汇编和审核,确保符合质量标准,为您提供值得信赖的结果。
  • 光谱经过严格细分,列入独立的数据库,其中包括额外的复制光谱,从而在各类实验室环境中均可展现强大的搜索性能。
  • 采用最常见的制造商格式,确保兼容无忧。
  • 包括 NIST 2023 软件(MS Search、AMDIS、MS Interpreter),让您的实验室与最新的分析工具保持同步。

作为所有 GC-MS 或 MS-MS 分析实验室的基础工具Wiley Registry/NIST Mass Spectral Library一直是实验室的“标杆”,随着 Wiley 不断致力于提供相关的高质量数据资源,这一“标杆”不断与时俱进,满足当今日益增长的研究需求。

库技术指标

数据类型气相色谱质谱数据串联质谱 (MS/MS) 数据
Wiley Registry/NIST 2023*NIST/EPA/NIH 2023
光谱1,180,800230 万+
化学结构1,148,600140 万+
独特化合物950,20051,500
离子399,200

**Wiley Registry/NIST EI database counts = Wiley Registry and NIST, minus any overlap. 

此版本有哪些新增功能?

充分利用 2023 版组合数据库的所有优势

此数据库会不断更新,因此请确保您的实验室使用最新版本。

  • 新增 74,000 多种独特化合物和 91,900 多条光谱。
  • 现已纳入 KnowItAll 订阅,方便您能在重大版本更新之后持续访问 Wiley Registry 的新增数据。

威利质谱数据 2023 版——全新功能

  • 扩大了全球专利和同行评审文献的覆盖范围,包括源文章的 DOI。
  • 所有光谱都有一个质量指数,可以调整搜索,排除低于质量指数阈值的光谱。

NIST / EPA / NIH Mass Spectral Library 2023 版——全新功能

  • 为所有 EI 数据新增了 AI-RI 值。
  • 比 2020 版本相比,MS-MS 光谱库增加了 60% 的化合物,现涵盖 51,000 多种化合物和 399,000 多种前体离子。

科学文献中的用例

Here are a few of the many examples of how scientists use the Wiley Registry across various applications from the literature.

Article TitleDOI LinkSummaryApplication Area
Circulating levels of butyrate are inversely related to portal hypertension, endotoxemia, and systemic inflammation in patients with cirrhosishttps://doi.org/10.1096/fj.201901327RShort-chain fatty acids (SCFAs) are gut-derived products present in the blood stream. In this work, it is shown using GC-MS on blood samples that patients with cirrhosis have decreased levels of SCFAs, and these decreased levels are associated with more advanced liver disease. The SCFAs were identified using both the retention times for standard compounds, and with standard spectra from the National Institute of Standards and Technology (NIST) 08 Mass Spectral Library and the Wiley Registry of Mass Spectral Data, 7th Ed.Pharmaceutical
Emission of novel volatile biomarkers for wheat powdery mildewhttps://doi.org/10.1016/j.scitotenv.2021.146767Biogenic volatile organic compounds (BVOCs) are emitted from both plant vegetation and their pathogens. Thus, BVOCs can act as biomarkers for detection or early forecasting of infections. BVOCs are hereby identified to serve as biomarkers for the onset of powdery mildew, one of the world’s leading diseases for wheat. VOC identification was based on background subtracted mass spectra identified using the NIST (National Institute of Standards and Technology)/EPA/NIH Mass Spectral Library 17 (2017) and the Wiley Registry® of Mass Spectral Data, 10th edition (2014).Agriculture
Effect of lactic acid fermentation of red beetroot juice on volatile compounds profile and contenthttps://doi.org/10.1007/s00217-023-04304-ySpontaneous fermentation in food products is impacted by naturally occurring lactic acid bacteria (LAB). LAB can be used to increase a food product’s microbiological safety, nutritional properties, and health benefits. Because VOCs are formed during the fermentation process, this study analyzed VOCs’ profiles and content of red beetroot juice fermented with different LABs. The VOCs were identified by comparing retention times, retention indices, and mass spectra with the Wiley Registry 7th Edition Mass Spectral Library and the National Institute Standards and Technology (NIST) 2005 Mass Spectral Library.Food Science
Phytochemical analysis and insight into insecticidal and antifungal activities of Indian hawthorn leaf extracthttps://doi.org/10.1038/s41598-023-43749-9Fungicides and insecticides are commonly used to control a variety of pathogens and insect pests, but these can have harmful effects on humans and the environment. To combat this, researchers propose using natural plant extracts such as Indian Hawthorn (HAL), which have demonstrated significant antifungal activity against fungal pathogens. The Wiley Registry 8th Edition was used to identify the components in HAL, found to be various organic compounds that may exhibit potential pharmacological and antimicrobial activities. Thus, HAL extract could serve as a natural and sustainable solution to manage fungal infestations in plants.Environmental
Prediction of clinically significant prostate cancer through urine metabolomic signatures: A large-scale validated studyhttps://doi.org/10.1186/s12967-023-04424-9Prostate cancer affects over 1 million men a year and there are currently no accurate markers for predicting potentially lethal prostate cancer before biopsy. This study aimed to develop urine tests to predict clinically significant prostate cancer in men at risk. The Wiley Registry 11th Edition and other databases were used to identify metabolites in urine samples for further marker panel selection. Using this information, three models were developed for predicting benign vs. cancerous cases and insignificant vs. significant prostate cancer. These models were found to predict significant prostate cancer based on the National Comprehensive Cancer Network guidelines with very high accuracy, thereby informing the necessity of biopsy in men with an elevated risk of prostate cancer.Metabolomics
Potential Ameliorative Effect of Propolis Against the Developmental Toxicity Induced by Oxaliplatin in Albino Rats Prior and During Pregnancyhttps://dx.doi.org/10.21608/ejz.2023.231135.1103Chemotherapeutic drugs such as oxaliplatin are often used in cancer therapy to treat different tumors, but use of these either prior to or during pregnancy can lead to health issues in the mother and their offspring. Propolis, a resinous product collected by bees from plants, is known to have a protective effect against medication toxicity. The Wiley Registry 9th Edition and other databases were used to identify the components of the propolis extract. It was found that coadministration of propolis with oxaliplatin can significantly reduce the histopathological alterations in renal and spleen tissues caused by oxaliplatin, potentially owing to the antioxidant influence of propolis.Pharmaceutical
Repellent effects of Chinese cinnamon oil on nymphal ticks of Haemaphysalis longicornis, Rhipicephalus haemaphysaloides, and Hyalomma asiaticumhttps://doi.org/10.1007/s10493-023-00855-7Ticks can cause diseases in non-human vertebrates and are ranked second to mosquitoes as a vector of human pathogens. DEET is the gold standard repellent but can be a potential risk to human health. The repellent activity of Chinese cinnamon oil against nymphal ticks was studied. The oil’s components were identified using the Wiley Registry 7th Edition. Tests were conducted at varying oil concentrations and observations were made at increasing time intervals. Chinese cinnamon oil was found to have a strong repellent activity against ticks, comparable to that of DEET, offering a safer repellent alternative.Agriculture
Phytochemical discrimination of Pinus species based on GC–MS and ATR-IR analyses and their impact on Helicobacter pylorihttps://doi.org/10.1002/pca.3028Pinus plant species have been used in traditional medicine for the treatment of several ailments. This study aimed to investigate their anti-Helicobacter pylori activity. More than half of the world’s population is infected with Helicobacter pylori and there is an association of this organism with the development of gastric cancer. The Wiley Registry of Mass Spectral Database 8th Edition and other databases were used to identify components, found to be various organic compounds with monoterpenes as the major class. The compounds were tested against a refence strain of H. pylori, where four volatile oils of pine showed promising inhibitory effect on H. pylori growth.Pharmaceutical
Comparative Chemical Composition and Acetylcholinesterase (AChE) Inhibitory Potential of Cinnamomum camphora and Cinnamomum tamalahttps://doi.org/10.1002/cbdv.202300666Cinnamomum species have applications in the pharmaceutical and fragrance industry for wide biological and pharmaceutical activities. This study investigated the chemical composition of the essential oils extracted from two species of Cinnamomum, namely C. tamala and C. camphora and studied their acetylcholinesterase inhibitory activity. The Wiley Registry of Mass Spectral Database 8th Edition and other databases were used to identify components of the extracts, found to be various compounds with phenylpropanoids and oxygenated monoterpenes as the major classes. The compounds were evaluated as acetylcholinesterase inhibitors and showed that Cinnamomum oils are potential candidates for further clinical studies.Pharmaceutical
Simultaneous choice bioassays accompanied by physiological changes identify civetone and decanoic acid as pheromone candidates for giant pandashttps://doi.org/10.1002/zoo.21532Chemicals present in urine of the solitary giant panda (Ailuropoda melanoleuca) are thought to play an important role in mate identification. During breeding season, females will deposit chemical signals to advertise receptivity to potential mates. The goal of this study was to determine if specific volatile compounds found in female urine could be considered as pheromones that elicit behavioral and physiological responses in males. The Wiley Registry 10th Edition/NIST 2012 Mass Spectral Library and other databases were used to identify components of the urine. Experimental simultaneous choice trials were conducted with captive male giant pandas. Androgen levels were significantly elevated (p < .05) in one male after exposure to 1H-pyrrole-2-carboxaldehyde, decanoic acid, and civetone. These data suggested that civetone and decanoic acid in female urine may motivate sexual responses in males.Zoology

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