mass_dataset
class object can also contain MS2 data.
Data preparation
mass_dataset
class object
We need to create a mass_dataset
class object first, see this document. And here we use the data from this step as an example.
load("feature_table/object_pos")
load("feature_table/object_neg")
MS2 data
The MS2 raw data should be converted to mgf
format data. Please refer this document.
Here we use the demo data for tidymass
, please download it and put it in the mgf_ms2_data
folder.
Then uncompress it.
Add MS2 to mass_dataset
class object
Positive mode.
library(massdataset)
object_pos2 =
mutate_ms2(
object = object_pos,
column = "rp",
polarity = "positive",
ms1.ms2.match.mz.tol = 10,
ms1.ms2.match.rt.tol = 15,
path = "mgf_ms2_data/POS/"
)
object_pos2
#> --------------------
#> massdataset version: 1.0.25
#> --------------------
#> 1.expression_data:[ 1612 x 36 data.frame]
#> 2.sample_info:[ 36 x 4 data.frame]
#> 36 samples:bl20210902_3 bl20210902_4 bl20210902_5 ... bl20210902_37 bl20210902_38
#> 3.variable_info:[ 1612 x 3 data.frame]
#> 1612 variables:M86T44_POS M90T638_POS M91T631_POS ... M1197T265_POS M1198T265_POS
#> 4.sample_info_note:[ 4 x 2 data.frame]
#> 5.variable_info_note:[ 3 x 2 data.frame]
#> 6.ms2_data:[ 9 variables x 9 MS2 spectra]
#> --------------------
#> Processing information
#> 2 processings in total
#> create_mass_dataset ----------
#> Package Function.used Time
#> 1 massdataset create_mass_dataset() 2023-09-03 09:57:14
#> mutate_ms2 ----------
#> Package Function.used Time
#> 1 massdataset mutate_ms2() 2023-09-03 10:27:03
object_pos2@ms2_data
#> $`QEP_SGA_QC_posi_ms2_ce25_01.mgf;QEP_SGA_QC_posi_ms2_ce25_02.mgf;QEP_SGA_QC_posi_ms2_ce50_01.mgf;QEP_SGA_QC_posi_ms2_ce50_02.mgf`
#> --------------------
#> column: rp
#> polarity: positive
#> mz_tol: 10
#> rt_tol (second): 15
#> --------------------
#> 9 variables:
#> M103T92_POS M120T92_1_POS M133T255_POS M149T93_POS M166T94_POS...
#> 9 MS2 spectra.
#> mz103.054814801682rt96.92601 mz120.081003145403rt103.263636 mz133.101364135742rt269.674188 mz149.059844970703rt99.091818 mz166.086254683842rt103.128918...
Negative mode.
object_neg2 =
mutate_ms2(
object = object_neg,
column = "rp",
polarity = "negative",
ms1.ms2.match.mz.tol = 10,
ms1.ms2.match.rt.tol = 15,
path = "mgf_ms2_data/NEG/"
)
object_neg2@ms2_data
#> $`QEP_SGA_QC_neg_ms2_ce25_01.mgf;QEP_SGA_QC_neg_ms2_ce25_02.mgf;QEP_SGA_QC_neg_ms2_ce50_01.mgf;QEP_SGA_QC_neg_ms2_ce50_02.mgf`
#> --------------------
#> column: rp
#> polarity: negative
#> mz_tol: 10
#> rt_tol (second): 15
#> --------------------
#> 44 variables:
#> M101T106_NEG M116T626_NEG M116T505_NEG M116T483_NEG M116T586_NEG...
#> 43 MS2 spectra.
#> mz101.023086547852rt97.383582 mz115.919448852539rt634.03908 mz115.919456481934rt515.338818 mz115.919372558594rt471.106446 mz115.919403076172rt591.442212...
Session information
sessionInfo()
#> R version 4.3.0 (2023-04-21)
#> Platform: x86_64-apple-darwin20 (64-bit)
#> Running under: macOS Ventura 13.5.1
#>
#> Matrix products: default
#> BLAS: /Library/Frameworks/R.framework/Versions/4.3-x86_64/Resources/lib/libRblas.0.dylib
#> LAPACK: /Library/Frameworks/R.framework/Versions/4.3-x86_64/Resources/lib/libRlapack.dylib; LAPACK version 3.11.0
#>
#> locale:
#> [1] en_US.UTF-8/en_US.UTF-8/en_US.UTF-8/C/en_US.UTF-8/en_US.UTF-8
#>
#> time zone: America/Los_Angeles
#> tzcode source: internal
#>
#> attached base packages:
#> [1] stats graphics grDevices utils datasets methods base
#>
#> other attached packages:
#> [1] ggplot2_3.4.2 dplyr_1.1.2 magrittr_2.0.3 masstools_1.0.10
#> [5] massdataset_1.0.25
#>
#> loaded via a namespace (and not attached):
#> [1] bitops_1.0-7 pbapply_1.7-0
#> [3] remotes_2.4.2 rlang_1.1.1
#> [5] clue_0.3-64 GetoptLong_1.0.5
#> [7] matrixStats_1.0.0 compiler_4.3.0
#> [9] png_0.1-8 vctrs_0.6.2
#> [11] stringr_1.5.0 ProtGenerics_1.32.0
#> [13] pkgconfig_2.0.3 shape_1.4.6
#> [15] crayon_1.5.2 fastmap_1.1.1
#> [17] XVector_0.40.0 utf8_1.2.3
#> [19] rmarkdown_2.22 tzdb_0.4.0
#> [21] preprocessCore_1.62.1 purrr_1.0.1
#> [23] xfun_0.39 zlibbioc_1.46.0
#> [25] cachem_1.0.8 GenomeInfoDb_1.36.0
#> [27] jsonlite_1.8.5 DelayedArray_0.26.3
#> [29] BiocParallel_1.34.2 parallel_4.3.0
#> [31] cluster_2.1.4 R6_2.5.1
#> [33] stringi_1.7.12 bslib_0.5.0
#> [35] RColorBrewer_1.1-3 limma_3.56.2
#> [37] GenomicRanges_1.52.0 jquerylib_0.1.4
#> [39] Rcpp_1.0.10 bookdown_0.34
#> [41] SummarizedExperiment_1.30.2 iterators_1.0.14
#> [43] knitr_1.43 readr_2.1.4
#> [45] IRanges_2.34.0 Matrix_1.5-4
#> [47] tidyselect_1.2.0 rstudioapi_0.14
#> [49] yaml_2.3.7 doParallel_1.0.17
#> [51] codetools_0.2-19 affy_1.78.0
#> [53] blogdown_1.18.1 lattice_0.21-8
#> [55] tibble_3.2.1 plyr_1.8.8
#> [57] withr_2.5.0 Biobase_2.60.0
#> [59] evaluate_0.21 zip_2.3.0
#> [61] circlize_0.4.15 pillar_1.9.0
#> [63] affyio_1.70.0 BiocManager_1.30.21
#> [65] MatrixGenerics_1.12.2 foreach_1.5.2
#> [67] stats4_4.3.0 MSnbase_2.26.0
#> [69] MALDIquant_1.22.1 ncdf4_1.21
#> [71] generics_0.1.3 rprojroot_2.0.3
#> [73] RCurl_1.98-1.12 hms_1.1.3
#> [75] S4Vectors_0.38.1 munsell_0.5.0
#> [77] scales_1.2.1 glue_1.6.2
#> [79] tools_4.3.0 mzID_1.38.0
#> [81] vsn_3.68.0 mzR_2.34.0
#> [83] openxlsx_4.2.5.2 XML_3.99-0.14
#> [85] grid_4.3.0 impute_1.74.1
#> [87] tidyr_1.3.0 MsCoreUtils_1.12.0
#> [89] colorspace_2.1-0 GenomeInfoDbData_1.2.10
#> [91] cli_3.6.1 fansi_1.0.4
#> [93] S4Arrays_1.0.4 ComplexHeatmap_2.16.0
#> [95] pcaMethods_1.92.0 gtable_0.3.3
#> [97] sass_0.4.6 digest_0.6.31
#> [99] BiocGenerics_0.46.0 rjson_0.2.21
#> [101] htmltools_0.5.5 lifecycle_1.0.3
#> [103] here_1.0.1 GlobalOptions_0.1.2
#> [105] Rdisop_1.60.0 MASS_7.3-58.4