Mass Spectral Libraries and Databases
Starting an analysis using GC-MS (/MS) requires configuring the analysis conditions and compound information, a process that requires a great deal of effort. Shimadzu provides a variety of databases preset with the information needed to efficiently start a GC-MS (/MS) analysis.
| Field | Quantitative Database/Method Package | Screening Database |
|---|---|---|
| Foods (Testing for residual pesticides) |
Smart Pesticides Database | Quick-DB GC/MS Residual Pesticides Database |
| Medical toxicants (Forensic Medicine) | Smart Forensic Database | GC/MS Forensic Toxicological Database |
| Metabolites (Metabolomics) | Smart Metabolites Database | - |
| Environment | Smart Environmental Database | Compound Composer Database Software |
| Aromas | Smart Aroma Database | - |
Database for Quantitative Information, Method
Optimized analysis conditions are registered and analysis can be started quickly.
| Smart Environmental Database | This database software supports the creation of MRM methods for environmental pollutants. | |
|---|---|---|
| Smart Metabolites Database | This database software supports the creation of Scan/SIM/MRM methods for metabolomics. | |
| Smart Forensic Database | This database software supports the creation of MRM methods for forensic toxicological substances. | |
| This database software supports the creation of SIM/MRM methods for residual pesticides in complex matrices | ||
| Smart Aroma Database | This database software supports the creation of Scan/SIM/MRM methods for aroma compounds. | |
Databases for Screening
In addition to the quantitative database, calibration curve information is registered,which enables rough quantitative values to be obtained without analyzing standard samples.
| Quickly screen for residual pesticides in foods. | ||
| Quick Identification of Forensic Toxicology Related Compounds | ||
| Rough quantitation values for hazardous chemicals can be confirmed without using a standard sample. The retention times, mass spectra and calibration curves for about 942 hazardous chemicals are registered in the database. In combination with the prediction of retention times using n-alkane, the database supports highly reliable compound identification. | ||
Spectral Libraries
Mass Spectral Libraries
| NIST Library | The main library contains spectra for 347,100 general compounds, and 46,954 of these spectra are registered in a sub-library. (2023 edition) | |
|---|---|---|
| Wiley Library | This library contains spectra for 873,300 general compounds (2023 edition). | |
| Pesticide Library | This is a library containing mass spectra for 578 compounds measured using the electron ionization (EI) method and 383 compounds measured using the negative chemical ionization (NCI) method. Highly reliable identification is possible using the mass spectra of the EI and NCI modes together. The library also includes a method for analyzing pesticide residues in food and tap water. | |
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Information on a wide range of additives used in polymer materials is registered. This product contains approx. 4,900 mass spectra as well as the retention index and the classification information of additives, which provides strong support for the analysis of polymer additives.
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| VOC Analysis Software | Volatile Organic Compound Library (74 Compounds) included. | |
News / Events
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Automatic Derivatization System for Phenethylamine Drugs
This system allows the on-column derivatization using auto-injector AOC-30i and a LabSolutions GCMS system that is now equipped with 2-step injection. On-column derivatization allows for the direct analysis of extracted urine samples without additional sample pretreatment, which can significantly shorten the time required for derivatization.
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New Webinar Information -Redefine Volatile and Semivolatile Organic Compounds Analysis by GC-MS, from Start to Finish-
In this webinar, we will explore how Shimadzu’s latest GC-MS instruments, in combination with the multi-platform software LabSolutions and LabSolutions Insight, enable successful detection, quantitation, and suspect screening of VOCs and SVOCs. Plus, discover how these tools support EPA methods, from initial sample analysis to final data reporting.
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AOAC INTERNATIONAL Posters are now available.
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Shimadzu has released the GCMS-QP2050
The next-generation GCMS-QP2050 gas chromatograph mass spectrometer, with its accumulation of impressive Shimadzu technology, will lead the way forward. New value is provided by hardware boasting astounding reliability and stability, and easy-to-operate software equipped with superior automated technology.
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Solutions for Analysis of Ethylene Oxide and 2-Chloroethanol in Food
Even though Ethylene oxide (EtO / EO) is well-known to be a toxic compound with carcinogenic and mutagenic concerns, it has been widely used for fumigation in the food industry because it effectively reduces or eliminates microbiological contamination with bacteria/fungi. The recent recall of food products exported to the EU due to non-compliance with EU regulations has highlighted the importance of quantitation of EtO and 2-CE residues in food.
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Latest issue of Shimadzu Journal, featuring Forensics / Toxicology, has come out.
This issue focuses on "Forensics / Toxicology", an area where science and technology are particularly important and needed. It starts with two customer interviews.