Wiley Registry/NIST Mass Spectral Library 2023

Technique: GC-MS Spectral Databases, LC-MS Spectral Databases

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From the Leader in Spectral Data

Comprehensive compound coverage for confident results

Experience the combined power of two essential libraries for mass spectral analysis


The Wiley Registry/NIST Mass Spectral Library 2023 is the most comprehensive combined mass spectral library commercially available, with over 3 million spectra (includes EI and tandem MS data) making it the clear choice for general unknown compound identification. Broad, up-to-date compound coverage ensures identification across multiple use cases and a wide variety of analytes.

Here are just some of the reasons why the 2023 release of the Wiley Registry/NIST library is a critical resource for any lab engaged in MS analysis:

  • Broad range of compounds for targeted and non-targeted analyses—increase both the speed and likelihood of identification with a comprehensive dataset.
  • Expanded coverage of world patents, including USA, China, Japan, and Europe in the 2023 release to ensure your lab remains current.
  • Spectral records contain additional information that's searchable such as physical properties, structures, and DOIs when available to help narrow your results even further.
  • Data is carefully curated and reviewed by Wiley's internal and external experts to ensure it meets quality standards for results you can rely on.
  • Spectra are segmented into separate libraries including excess replicate spectra that enable robust searching across varied laboratory settings.
  • Available in the most common instrument manufacturer formats to take the guesswork out of compatibility.
  • Includes the NIST 2023 Software (MS Search, AMDIS, MS Interpreter) to keep your lab up to date with the latest analytical tools.

A foundational tool for any laboratory engaged in GC-MS or MS-MS analysis, the Wiley Registry/NIST Mass Spectral Library remains a lab standard consistently evolving to meet the ever-growing research demands of today in Wiley's continued commitment to delivering relevant, quality data resources.


Library Specifications

Data TypesGC-MS DataTandem MS (MS/MS) Data
Wiley Registry/NIST 2023*NIST/EPA/NIH 2023
Chemical Structures1,148,6001.4M+
Unique Compounds950,20051,500

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

What’s New in this Release?

Take advantage of all the benefits in the 2023 release of this combined collection:

Be sure your lab is up to date with the latest release of this evolving collection.

  • Featuring the addition of over 74,000 unique compounds and over 91,900 spectra.
  • Now also available as a KnowItAll subscription for continued access to new data added to the Wiley Registry between major releases.

Wiley Registry of Mass Spectral Data 2023 – New Features

  • Expanded coverage of world patents and peer reviewed literature, including DOIs to source articles. 
  • Spectra have been assigned a Quality Index, enabling searches to be tuned to exclude spectra below a quality index threshold.

NIST / EPA / NIH Mass Spectral Library 2023 – New Features

  • AI-RI values have been added for all EI data.
  • The MS-MS Library has added 60% more compounds than the 2020 release, now covering over 51,000 compounds and over 399,000 precursor ions.

Use Cases from Literature

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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