Forensic Toxicological Database

Quick Identification of Forensic Toxicology Related Compounds

The Shimadzu GC/MS Forensic Toxicological Database contains spectra for 502 forensic and toxicology-related compounds, including drugs of abuse, psychotropic drugs and general drugs, pesticides, etc., and 1011 mass spectra including free-, TMS-, and TFA-body types.

The information registered in the analysis method file and mass spectral library for similarity search can be used to identify target compounds from retention times and mass spectra.


  1. The database contains comprehensive forensic and toxicology-related compounds such as drugs of abuse, psychotropic drugs, and pesticides.
  2. Retention indices are registered in the library, improving the reliability of search results by using both mass spectra and retention indices.
  3. Retention indices of the registered compounds contained in a method file and the retention times of the compounds can be estimated. In addition, characteristic ions are registered and simple compound identification from a mass chromatogram is possible.
  4. A handbook annexed in the database provides a variety of information on mass spectra, retention indices, and compounds to aid in data confirmation.


  1. Identification and semi-quantitation of illegal drugs like stimulants and narcotics
  2. Identification and semi-quantitation of abused drug medicines and chemical substances
  3. Detection of drug medicines and chemical substances illegally used in crime
  4. Detection and semi-quantitation of drug medicines and pesticides at poisoning incidents and accidents


Mass Spectral Library with Retention Indices

Similarity search using retention indices is possible when using Shimadzu GCMSsolution workstation software Ver.2.5 or above. Even when identifying a target compound among other candidates having similar mass spectra, the candidates can be screened based on the retention indices, resulting in more reliable search results.

For example, TMS-derivatized drug medicines have high mass spectra similarity and many compounds remain as target candidates when only searching the mass spectral library. However, when the compounds undergo similarity search using retention indices, a single target compound can be screened.

Analysis Method

Information for each compound (retention index, ion, mass spectrum, etc.) is set with the analysis method and the retention times can be easily estimated using the AART (Automatic Adjustment of Retention Time) function in GCMSsolution. This drastically reduces the time and trouble spent setting compound information and adjusting the retention time.

Deconvolution Program

The mass spectral library contained in the database can be used as a library for AMDIS program analysis provided by NIST. The AMDIS program allows the identification of target compounds and the discovery of unknown components using a mass spectrum deconvolution function. (The NIST Library must be purchased separately.)


Mass spectra and compounds registered in the library are compiled in a handbook. Mass spectra, retention indices, and structure formula can be checked by indexing the English generic names, CAS registry numbers, retention indices, and molecular weights in the handbook.

Database Configuration

Category I Spectral numbers Category II Spectral numbers
Drugs of Abuse 591 Free-body 208
TMS-body 204
TFA-body 179
Psychotropic Drugs 274 Free-body 156
TMS-body 111
TFA-body 7
General Drugs 110 Free-body 52
TMS-body 58
Pesticides 36 Free-body 36

Operating Environment

Instrument GCMS-QP2010 Ultra, GCMS-QP2010 SE, GCMS-QP2010 Plus, GCMS-QP2010, GCMSsolution Ver.2.50 or above
Operating system Windows®XP Professional,Windows®2000 Professional SP3 or above (An operating system older than Windows®2000 Professional SP3 must be updated in advance.)
Product Configuration Forensic Toxicological Database, mass spectral handbook
Precautions 1. The accuracy of information in the database and of the information value obtained from the analysis result is not guaranteed.
2. Confirm the qualitative and quantitative data obtained by this system through separate analysis using a standard mixture.
3. Analyze data in accordance with the instrument conditions of the method template file contained in this product in order to precisely identify registered compounds using this database.

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