The Facility provides use of licensed software for data analysis.
MSdial
- MS-DIAL was launched as a universal program for untargeted metabolomics that supports multiple instruments (GC/MS, GC/MS/MS, LC/MS, and LC/MS/MS) and MS vendors (Agilent, Bruker, LECO, Sciex, Shimadzu, Thermo, and Waters). Common data formats such as netCDF (AIA) and mzML, can also be managed in our project.
- It features (1) spectral deconvolution for both GC/MS and data-independent MS/MS, (2) streamlined criteria for peak identification, (3) support of all data processing steps from raw data import to statistical analysis, and (4) user-friendly graphic user interface.
Compound Discoverer
- Take control of your data processing with custom workflows, flexible visualization, grouping tools, and interactively linked displays. You can also transfer your results with customizable reporting to share with others.
- Identify your unknowns more rapidly with spectral library searching against both the online mzCloud™ spectral library and in-house Thermo Scientific mzVault spectral libraries.
- Quickly find real statistical differences between sample sets. See trends in components across a study or identify the key components of interest between multiple sample groups using interactively linked displays.
- Perform metabolic flux experiments, view pathways using Thermo Scientific Metabolika, KEGG, and BioCyc databases, and map detected compounds and flux information to pathways.
ProgenesisQI
- The built-in Metascope search engine enables ID of compounds using up to 5 different criteria including mass, RT, fragmentation spectra, CCS. Metascope can be used with many publicly available and in-house databases.
Chenomx
- Chenomx specializes in mixture analysis for applications in life sciences such as metabolomics, food, and cell culture research.
- Chenomx is known as the ‘Gold Standard’ for reliable, routine, and quantitative mixture analysis of samples using NMR. Software Licenses enable scientists to perform the work themselves or Services are available to outsource the analysis steps.
SIMCA
- Deep dive into the data to find the hidden details using multivariate analysis.You can easily visulize trends and clusters using the intuitive graphical interface.
- SIMCA helps you to analyze process variations, identify critical parameters and predict final product quality. In a few clicks, you get an overview of the process status.
Mnova
- Mnova is a multivendor software suite designed for combined NMR and LC/GC/MS techniques.
Markerview™
- Designed for metabolomics and protein/peptide biomarker profiling applications, used to review data acquired on all AB SCIEX mass spectrometers and to determine up- and down-regulation of endogenous compounds in complex samples.
- With statistics capabilities including Principal Components Analysis and t-tests, can be used to mine data resulting from classified and non-classified experiments.
MarkerLynx™ Application Manager
- Processes complex multivariate data from LC/MS, LC/MS/MS, metabolomic studies.
- Performs 3-dimensional peak integration, data set alignment and incorporates multivariate statistical tools.
- Principal Components Analysis is applied to the processed data sets, allowing visualization of biochemical patterns and identification of potential biomarkers responsible for variations in the data set.
TargetLynx™ Application Manager
- Automates sample data acquisition, processing and reporting for quantitative results.
- Incorporates a range of confirmatory checks that identify samples that fall outside user-specified or regulatory thresholds.
- Used to quantify and confirm both LC/MS & LC/MS/MS and GC/MS & GC/MS/MS data.
- SIMCA-P for Multivariate Data Analysis
- Able to process very large data sets, and offers a variety of data analysis and data visualization capabilities, including Orthogonal Projection to Latent Structures (OPLS).
MassFrontier™
- Used for interpretation and management of mass spectra of small molecules.
- Provides comprehensive spectral data and fragmentation mechanism knowledge management facilitating metabolite identification and structural elucidation.