Metaboanalyst File Generation - hisl6802/ClusteringToolbox GitHub Wiki
File generation for submission to MetaboAnalyst
After submitting raw mass spectrometry files to XCMS for peak detection, researchers often spend a great deal of time reformatting spreadsheets to input to MetaboAnalyst. This process is time consuming and can be prone to errors, thus, this functionality aims to rapidly (~20 seconds) generate the input files for MetaboAnalyst. In particular, this functionality allows users to generate input files for univariate, and multivariate analyses.
Input File
| mz | S1 | S2 | S3 | S4 | S5 | S6 | S7 | rtmed |
|---|---|---|---|---|---|---|---|---|
| Age | Aging | Aging | Aging | Aging | Young | Young | Young | |
| Injury | Injured | Sham-Injured | Injured | Sham-Injured | Injured | Sham-Injured | Injure | |
| 60.04 | $I_{11}$ | $I_{12}$ | $I_{13}$ | $I_{14}$ | $I_{15}$ | $I_{16}$ | $I_{17}$ | 3.21 |
| 61.04 | $I_{21}$ | $I_{22}$ | $I_{23}$ | $I_{24}$ | $I_{25}$ | $I_{26}$ | $I_{27}$ | 3.62 |
| 62.04 | $I_{31}$ | $I_{32}$ | $I_{33}$ | $I_{34}$ | $I_{35}$ | $I_{36}$ | $I_{37}$ | 3.62 |
| 69.99 | $I_{41}$ | $I_{42}$ | $I_{43}$ | $I_{44}$ | $I_{45}$ | $I_{46}$ | $I_{47}$ | 9.33 |
Example Age Univariate File
| M1 | M2 | M3 | M4 | ||
|---|---|---|---|---|---|
| mz | 60.04 | 61.04 | 62.04 | 69.99 | |
| S1 | Aging | $I_{11}$ | $I_{21}$ | $I_{31}$ | $I_{41}$ |
| S2 | Aging | $I_{12}$ | $I_{22}$ | $I_{32}$ | $I_{42}$ |
| S3 | Aging | $I_{13}$ | $I_{23}$ | $I_{33}$ | $I_{43}$ |
| S4 | Aging | $I_{14}$ | $I_{24}$ | $I_{34}$ | $I_{44}$ |
| S5 | Young | $I_{15}$ | $I_{25}$ | $I_{35}$ | $I_{45}$ |
| S6 | Young | $I_{16}$ | $I_{26}$ | $I_{36}$ | $I_{46}$ |
| S7 | Young | $I_{17}$ | $I_{27}$ | $I_{37}$ | $I_{47}$ |