Data · dataset · 2020
MassAligner - Software
Listed in Teesside University Research Data Repository
Acquired data were aligned according to the m/z ratio using an in-house software, called.
Description
Briefly, the results from a DIMS analysis consists in a table of 2 columns: m/z and intensity, been each row the information of one m/z ion and its respective intensity. Different samples contain different ions, generating distinct m/z columns between samples.
For statistical analysis, as PCA and PLS-DA, it is necessary that one column remains constant in all samples, as for example for LC-MS data, time is the column used as constant. On DIMS analysis, there is no separation, so time cannot be used as constant. Therefore, it is necessary to align the m/z columns from all samples.
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The MassAligner software algorithm creates a column containing all the acquired m/z in all samples, but removing redundancies. After that step, it searches in the original table from each sample the intensity of each m/z in the column. When a m/z is not present in that particular sample, the software input zero as intensity.
Thereof, the final result is a worksheet within all the samples, with the same m/z column, i.e. a constant column. MassAlign allows round the decimal cases in m/z column, since high resolution m/z data requires higher computational power. It is important to highlight that similar results may be achieved with R or Python algorithms; however, the use of such platforms requires previous knowledge in computing programing.
For this reason, we developed MassAligner software to be user friendly, regarding previous programing knowledge.
Links
Where it is published
- DOI doi.org/10.17632/dd3p5tfcd7.1 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Computer Science & AI · Earth & Environmental Science
- Inferred from text
- Mass spectrometry 65% · Tabular 65%
Provenance · 1 source records, 9 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/dd3p5tfcd7.1 | 10 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:computer-science-ai | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[modality].local:modality:mass-spectrometry | enrichment · researchdata tees ac uk | keyword-concept-rules@1.0.0 | title+description (65%) |
| concepts[modality].local:modality:tabular | enrichment · researchdata tees ac uk | keyword-concept-rules@1.0.0 | title+description (65%) |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |