Wiley Registry/NIST Mass Spectral Library 2023

手法 GC-MSスペクトルデータベース, LC-MSスペクトルデータベース

購入方法

  • サブスクリプション
見積り依頼
ウェビナー

概要

スペクトルデータのリーダーから

包括的な化合物の対象範囲による信頼できる結果

マススペクトル分析に不可欠な2つのライブラリの力を体験

 

Wileyレジストリ/NISTマススペクトルライブラリ2023年版 (Wiley Registry/NIST Mass Spectral Library 2023) は、一般的な未知の化合物の同定に最適な、300万を超えるスペクトル (EIおよびタンデムMSデータを含む) を収載した、市販されているマススペクトルライブラリの中で最も包括的な組み合わせです。広範かつ最新の化合物の対象範囲により、複数のユースケースと多種多様な分析対象物を確実に同定します。

2023年にリリースされるWileyレジストリ/NISTライブラリが、MS分析に携わるあらゆる研究機関にとって重要なリソースであるということには以下の理由があります。

  • ターゲット分析、ノンターゲット分析用に幅広い化合物を網羅、包括的なデータセットにより、同定のスピードと可能性の両方が向上します。
  • 2023年のリリースでは、米国、中国、日本、欧州をはじめとする、世界の特許対象範囲を拡大し、お客様の研究機関が常に最新の状態を保つことができるようになりました。
  • スペクトルレコードには、物性、構造、DOIなどの検索可能な追加情報が含まれており、検索結果をさらに絞り込むことが可能です。
  • データは、Wiley社内外の専門家による慎重なキュレート・審査を経ているため、信頼性の高い結果を得る上で必要な品質基準への適合が保証されます。
  • スペクトルは、過剰な複製スペクトルを含む個別のライブラリにセグメント化され、さまざまな研究機関環境でのロバストな検索を可能にします。
  • 対応製品を推測する必要がなくなるように、最も一般的なメーカーのフォーマットでご利用いただけます。
  • NIST 2023ソフトウェア (MS Search、AMDIS、MS Interpreter) が含まれており、お客様の研究機関の分析ツールを最新に保つことができます。

GC-MS分析やMS-MS分析に携わるあらゆる研究機関にとっての基礎となるツールであるWileyレジストリ/NISTマススペクトルライブラリは、重要かつ高品質なデータリソースを提供するというWileyの継続的なコミットメントのもと、今日の増え続ける研究需要に応えるべく、常に進化を続ける研究機関の「スタンダード」であり続けるものです。

ライブラリー仕様

データの種類GC-MSデータ*タンデムMS (MS/MS) データ
Wileyレジストリ/NIST 2023年版*NIST/EPA/NIH 2023年版
スペクトル1,180,800230万以上
化学構造1,148,600140万以上
固有化合物950,20051,500
イオン—399,200

*Wiley Registry/NIST EIデータベース数 = Wiley RegistryとNISTの重複を除いた数。

本リリース収載の新情報

2023年リリースの複合コレクションの全特典をぜひご活用ください。

お客様の研究機関が、この進化するコレクションの最新リリースに対応していることをご確認ください。

  • 74,000を超える固有化合物と91,900を超えるスペクトルを追加。
  • メジャーリリースの間でもWileyレジストリに追加された新規データにアクセスが可能なKnowItAllサブスクリプションとしても、ご利用いただけるようになりました。

マススペクトルデータのWileyレジストリ2023年版 – 新機能

  • 出典文献へのDOIを含む、世界の特許と査読付き文献の対象範囲を拡大。
  • スペクトルに品質指数を割り当て、しきい値未満のスペクトルを除外するように検索を調整できます。

NIST/EPA/NIHマススペクトルライブラリ2023年版 – 新機能

  • すべてのEIデータにAI-RI値が追加されました。
  • 本MS-MSライブラリは、2020年のリリースより60％多くの化合物が追加され、現在51,000を超える化合物と399,000を超える前駆イオンを網羅しています。

科学文献のユースケース

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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