LabSolutions Insight Library Screening - Features
LC/MS/MS Screening Software
View Results at a Glance, Simple and Efficient
In LabSolutions Insight Library Screening, three views is integrated into the data review display of LabSolutions Insight, allowing the reviewer to intuitively judge whether the library search result is adequate.
- Library search results
Displays the candidate matches and their similarity index scores.
- MS/MS spectrum
Displays and allows comparison of an acquired spectrum (upper) against a reference library spectrum (lower) that switches as the user clicks on different candidate hits on the search results. The reference spectrum can be arranged in parallel, as shown above, or reflected upside down for ease of spotting unmatching peaks.
- Chemical structure
Displays the chemical structure of the candidate compound selected in the search result.
As the key benet of integrating qualitative data analysis into the quantitative platform, the top-ranked candidate name and its similarity index score can be directly displayed in the quantitative results table and be used for flagging.
Whereas conventional identification criteria, such as reference ion ratio(s), have necessitated broad data inspection due to frequent occurrence of false-negative and false-positive identifications, similarity index score provides a reliable measure of identification certainty and helps narrow down or pinpoint ambiguous data.
Supports Two Data Acquisition Modes
LabSolutions Insight Library Screening software can screen compounds not only based on mass spectra as usual, but also based on the following characteristic screening methods.
- Screening based on MRM-automatic product ion spectra
- Screening using the MRM Spectrum Mode
Screening Based on MRM-Automatic Product Ion Spectra
Synchronized Survey Scan function is a method for automatically measuring data linked to MRM measurements, one standard technique for acquiring data intended for library searching. In addition to detecting compounds with high sensitivity, MRM also provides three spectra for product ions with different collision energy (CE) levels. LabSolutions Insight Library Screening automatically combines those spectra into a single merged spectrum for library searching. That approach can identify more product ions so that chemical substances with similar structures can be differentiated. The figure below shows an example of a method using the Synchronized Survey Scan function. If the MRM intensity exceeds the threshold value, it automatically starts a product ion scan.
Measurements using the above method result in a merged spectrum that combines product ion spectra for three different collision energy levels. That merged spectrum can be used to search the library.
MRM Spectrum Mode
The MRM Spectrum Mode is the boundary-breaking technique for simultaneously acquiring quantitative data and MS/MS spectrum for library search. It is a preferred approach for laboratories seeking to improve data processing workflow for the most challenging matrices in food safety and forensic toxicology screening.
Data Acquired in the Same Way as Usual Quantitative Methods
Data for MRM spectra is, in principle, acquired in the same way as for normal measurements. The difference is that MRM measurements are performed comprehensively for all product ions relevant to all target compounds. Another advantage of the MRM Spectrum Mode is the ability to measure all product ions at optimized collision energy levels.
Consequently, it can detect the same ions targeted in product ion scans with higher sensitivity. Using this mode for simultaneous multianalyte analysis involves simultaneously measuring several hundred MRM spectra, which is a strength of Shimadzu LC/MS/MS systems, which boast among the highest speeds in the world. Consequently, these Shimadzu systems can perform those measurements without sacrificing sensitivity even at high speeds.
- Reliable data acquisition: Given that the MRM Spectrum Mode continuously monitors all product ions, regardless of their MRM intensity level, the mode can detect even trace quantities of target compounds to ensure none are overlooked.
- Ready-to-use methods and MRM parameters for food safety and forensic applications are provided with LabSolutions Insight Library Screening.
Data Analysis Also Follows the Same Workflow as Normal Quantitative Analysis
MRM spectrum data can be analyzed in the same window where quantitative results are displayed, using the same workflow as for quantitative analysis. When acquired MRM spectral data is displayed in LabSolutions Insight Library Screening software, all MRM data for each product ion and each compound is automatically merged and converted to a pseudo product ion spectrum, referred to as an MRM spectrum. Then based on the resulting MRM spectrum, added library search functionality is used to identify the compounds by searching a reference library.
- Reliable screening: Because MRM measures multiple product ions necessary for screening, spectral quality is maintained even in low-concentration regions so that compounds can be identified based on high similarity scores.
- Optimized analytical operations: Efficiency of quantitative data acquisition and data analysis are improved by using identification results as an indicator for identifying compounds to be targeted by quantitative analysis.
MRM Measurement: High-Sensitivity and Comprehensive Detection of Product Ions
Introducing the workflows
Workload reduction in veterinary drug screening
Thanks to the compliance of manufacturers, the reality of veterinary drug screening is that the vast majority of foodstuff samples being tested do not contain any of the restricted compounds above maximum residual limit if not detected at all. The data review process mainly checks for false-positive detections that occur as a result of matrix interference. This involves subjective judging and manual correction of peak identification. Here introduced is how LabSolutions Insight Library Screening could be used to reduce this process while ensuring that no data is misjudged or overlooked.
Easily and Reliably Detect Rare Positive Results
By specifying somewhat broad automatic identification criteria and performing a library search for target peaks near the predicted retention time, flagging functionality can be used to identify compounds that satisfy the criteria of having taller-than-specified peaks and a high similarity score.
A total solution for toxicology screening
Toxicology screening requires eliminating the possibility of accidentally detecting related compounds with similar structures. Therefore, it requires reliable identification based on library searching. LabSolutions Insight Library Screening provides a convenient platform with both the quantitative and qualitative functionality necessary for toxicology screening. Two types of measurement methods are available, which can be selected depending on the sensitivity desired, the types and number of target compounds being analyzed, or other factors. LC/MS/MS systems can also be configured in combination with pretreatment kits or method packages to provide robust solutions.