MetaboScape^®

MetaboScape^®Is a multifunctional software, ESI omics data, or the MALDI imaging data, can achieve rapid analysis and searching for biomarkers.

MetaboScape^®Can be used in various applications, including metabolomics, lipid omics, phenotypic group, food groups, environmental and pharmaceutical, etc., to provide users with from basic appraisal to advanced statistical analysis and so on the many kinds of practical function.

• Use powerful T - ReX^®Algorithm for data preprocessing was conducted, retention time alignment, isotope peak and characteristic peak extraction;
• Target compounds can use the user-defined appraisal list automatically annotate;
• Identification of unknown things, can through database retrieval, computer simulation of the secondary debris and appraisal;
• The use of supervision and unsupervised statistical calculation method for complex data visualization, such as PCA, PLS, T - test, etc.;
• Use five dimensions to rate the appraisal result;
• Metabolic pathway chart matching to identify metabolites display to the circuit diagram, which combines data and known information;
• Using local prediction function to forecast the drug metabolites and identification of metabolites;
• Batch correction function between remove the error brought by the big queue samples;
• Time sequence diagram shows metabolites change over time;
• For lipid omics annotation tool kit, including rule -based annotation, figure 4 d Kendrick quality defects and CCS prediction;
• In order to simplify the identification of known objects, MetaboScape^®supportMetaboBASE personal library, HMDB metabolites library, brooke Summer plants (including > 130 compounds of CCS values) and customer custom libraries;
• Can be derivedGNPS(Global Natural Products Social M雷竞技怎么下载olecular) support the data format;
• Client-server architecture, a single license to support multiple computers installed at the same time, more than one user at the same time analysis of data, data and methods can be Shared;
• MetaboScape^®The Semi - Targeted and work processTASQ^®Software targeting absolute quantitative process can be combined.

The targeted analysis's goal is to find a specific physiological status, or the characteristics of the sample.However, there is no a workflow can also obtain the compound space position information and dynamic information, so need to integrate data from different instrument platform.MetaboScape^®Can handle data from the ESI and MALDI imaging at the same time, and complement each other, mutual verification, in determining the compounds of variation at the same time, determine the spatial location information.

MetaboScape^®Internal integration of a variety of practical tools, the software can work for identification of unknown compounds.Mother SmartFormula 3 d can be realized based on ion and accurate formula for calculation of fragment ions;CompoundCrawler retrieval of the local and public database (e.g., pubchem and chemspider, etc.);MetFrag computer simulation theory of secondary fragments spectra and MS/MS spectra and the site matching identification of compounds.

Unknown material identification process:

A) SmartFormula 3 d by mother ion fragments and accurate information about the mass number and isotope peaks will mother ion may be the formula for further screening, limit the final candidate results within one or A few;

B) local CompoundCrawler retrieval and possible structural formula are given after a public database list;

C) MetFrag computer simulation theory of secondary fragments, match the measured MS/MS spectra and grade;

D) MS/MS spectra correlation matching similar secondary spectrum diagram, can look for similar compounds for identification of structure may be similar.

Drug metabolite identification is often involves the research content in drug research, at the same time in metabonomics, phenotypic group, exposed group, and there are more and more involved in the targeted screening.The object of study mainly for drug metabolites or environmental toxins (such as pesticide residues, drug and other toxic substances, etc.) of metabolites in the environment.

MetaboScape^®The built-in plug-insBioTransformer¹Can achieve the function of local metabolites prediction, simply enter the drug prototype can be speculated that metabolites.Support metabonomics and SpatialOMx^®Spatial orientation of omics data analysis.At the same time, also can obtain time sequence diagram to semi-quantitative metabolites with the change of time tracking display.

^{([1] Djoumbou - Feunang et al.;Journal of Cheminformatics 2019, 16).}

MetaboScape^®The latest in lipid annotation process rules contained in the lipid category follows the lipid composition of standard initiative (LSI) rules.New annotation rules searching run more quickly, and at the same time use the category annotation method avoids the excessive annotation.

MetaboScape^®Can view Kendrick quality loss figure in data, namely the same type of compound (a difference of repeating structural unit, such as CH₂) distribution, this for lipid appraisal results confirmed that there is a big help.Figure 4 d Kendrick quality losses include four kinds of information (x, y, color and bubble size), can view the data from different dimensions.

• Retention time and mass ratio figure charge: different colors for the distribution of different types of lipid compounds.This can make the researchers found a significant deviation of appraisal results quickly;
• Mass-to-charge ratio - CCS values: can see the same type of lipid, with the increase of carbon number, CCS value linear increase;Linear decrease with the increase of number of double bond, CCS values.By this rule can quickly remove the false positive results;
• Mass-to-charge ratio - KMD (CH₂) : can quickly see the distribution of one particular type of lipid.Lipid KMD representatives of the same value is not the same saturation and lipid types are the same.Shown in the figure of TG, judging from color retention time in line with expectations, CCS values increase with the decline of unsaturation.

Metabonomics and lipid group learning is the main demand of the quick look and identify those changes due to disease or other factors of the compounds.Retention time, mother ion mass number, type of isotope peaks and MS/MS spectra is commonly used to identify the basis of a compound.TimsTOF ProUsing PASEF^®Scanning mode can be obtained within one second hundreds of secondary spectrum diagram, can be achieved within a single needle data covered in the depth of the secondary data.At the same time, due to the separation of mobility, PASEF^®Data of MS/MS spectra more clean.Mobility at the same time can obtain corresponding CCS of m/z value information, thus further identification of compounds.

MetaboScape^®But withImaging data processing software SCiLS ™ LabCombined, the use of T - ReX²Algorithm, the spatial location of omics non targeted metabolite, lipid and sugar and so on carries on the analysis of appraisal.At the same time, the new upgrade T - ReX³Algorithm, for the first time the introduction of CCS values, using CCS value higher accuracy of the identification of the MALDI imaging data.

MRMS based on phenotypic omics workflow FIA - MRMS, depends on the high resolution mass spectrometry, and without liquid phase separation, the flux can significantly improve the sample.At the same time can also be detected many LC - MS can't detect compounds, support targeted and non targeted analysis.MetaboScape^®T - ReX^®2 d algorithm provides the response data processing method, which can realize high confidence level of the peak alignment.A new type of scimaX^®MRMS > 1 million quality resolution can be realized and < 0.2 PPM quality accuracy.Ultra high resolution can detect fine isotopes peak structure of compounds, to identify elements.The non targeted metabolite identification degree added more conviction.