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Jun 1, 2013 (Vol. 33, No. 11)

Getting Creative with Mass Spec

  • Forensics

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    According to Thermo Scientific, use of its LIMS allows a forensic lab to track all sample processing for chain of custody and complete audit trails. It also provides instrument integration and an automated workflow for improved lab efficiency.

    Recent advances at Thermo Fisher Scientific involving software-assisted and automated approaches for chromatography and mass spectrometry (MS) have promising new applications in the area of forensic medicine. Time is of the essence in the analysis of forensic results (for example, in the aftermath of the Boston Marathon bombings on April 15, 2013).

    “Time is especially important in the forensic industry where reliability of sample chain of custody is pretty much the name of the game, along with a full and accurate chain of sample custody, which may be used in a court of law,” says Sarah Perry, principal consultant for LIMS Logical Consultancy. “In my experience, mass spectrometry, chromatography, and informatics solutions help customers perform highly accurate quantitative and qualitative analysis, as we know in forensics,” says Perry.

    Laboratories routinely handle sensitive samples that may otherwise run the risk of degradation, if not properly collected, stored, and archived prior to testing. In order to provide timely analysis of results, forensic labs require the automation of laboratory processes where possible.

    The automated integration of instrument data has become essential. According to Perry, the automation is facilitated by “the use of LIMS to track all sample processing and continuity data and manage workflow for instrumentation, coupled with scientific data management system (SDMS) software such as Thermo Scientific DataManager, which is a vendor-agnostic application.” The SDMS software allows for the collection, packaging, and archiving of raw instrument data and the ability to link the data to the relevant LIMS record, as Perry explained.

    The use of an SDMS such as DataManager allows collection of raw instrument data from any instrument and then sharing of that data with other users in their format of choice. Perry commented that “the raw data can now be viewed over any mobile device, such as a notepad or smartphone, enabling the forensic scientist to have access to critical data while they’re in the lab or in the field.”

    Integration of the instruments with the LIMS (for example, mass spectrometry, chromatography, Electronic Lab Notebook) saves time and costs for the lab personnel by eliminating manual errors. It enhances the reliability of data, easy retrieval, and submission for regulatory or legal purposes.

    “To me, automated instrument data management includes not just the handling of the raw data produced by the instrument at the end of a process, but also the data required by the instrument to allow it to run and accurately link the results obtained to the samples processed.”

    In a paperless environment, especially in the regulated industries, the LIMS serves as the central repository for all instrument data, allowing for more complete automation of the lab. The emphasis is more on “stable, leading edge” rather than “bleeding edge” applications, in Perry’s view.

  • Chemical Fingerprinting

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    Waters has developed a mass spec workflow for the authentication of Hoodia gardonii, which is increasingly used as a weight loss product, based on comprehensive chemical fingerprinting.

    The limited availability of Hoodia species and its increasing popularity as a weight loss product have led to unscrupulous practices with contamination by other species or even genera. In light of the serious concerns related to the safety of counterfeit commercial products sold as Hoodia, researchers led by Kate Yu, Ph.D., senior manager, pharmaceutical & life science at Waters, have developed a generic UltraPerformance LC® (UPLC®)/MS workflow for the authentication of Hoodia gardonii based on comprehensive chemical fingerprinting.

    “We have developed a holistic and solid approach, based on comprehensive profiling, digging deep to come up with a relatively simple solution for Hoodia analysis,” says Dr. Yu. She and her colleagues used the UPLC/Qtof MSE/Multivariate Statistical Analysis and the POSI±IVE Exact Mass Screening Analysis to quickly analyze plant extracts or dietary supplement samples and generate quantitative reports as well as detect any adulteration or artificial spiking of the samples. The POSI±IVE technology facilitates screening and quantitation in a single automated workflow, she says.

    Indeed, novel LC/MS techniques analyzing microdose and other low-level clinical studies for metabolites and drug-related material are poised to significantly change the analytical approach to industrial applications.

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