diff --git a/data/exclusion_mz.txt b/data/exclusion_mz.txt new file mode 100644 index 0000000..b03021d --- /dev/null +++ b/data/exclusion_mz.txt @@ -0,0 +1,24 @@ +"NEG" "POS" +44.982 124.0868 +91.003664 90.97639 +112.96945 158.96384 +180.9569 226.95129 +248.94435 294.93874 +316.9318 362.92619 +384.91925 430.91364 +452.9067 498.90109 +520.89415 566.88854 +588.8816 634.87599 +656.86905 702.86344 +724.8565 770.85089 +792.84395 838.83834 +860.8314 906.82579 +928.81885 974.81324 +996.8063 NA +306.903 NA +374.89045 NA +623.3915 NA +691.37895 NA +759.3664 NA +827.35385 NA +895.3413 NA diff --git a/exclusion_mz.R b/exclusion_mz.R new file mode 100644 index 0000000..85e72a2 --- /dev/null +++ b/exclusion_mz.R @@ -0,0 +1,19 @@ +NEG = c( + # Formic Acid: + 44.9820, (46.00547*2)-1.007276, (44.9820 + seq(14)*67.98745), + (44.9820+(c(3,4)*67.98745)+57.95865), + + # ?? + 623.3915, (623.3915+seq(4)*67.98745) + ) + +POS = c(124.0868, 90.97639, 90.97639+(seq(13)*67.98745)) + +max.len = max(length(NEG), length(POS)) + +NEG = c(NEG, rep(NA, max.len - length(NEG))) +POS = c(POS, rep(NA, max.len - length(POS))) + +exclusion_mz <- data.frame(NEG, POS) + +write.table(exclusion_mz, "data/exclusion_mz.txt", sep="\t", row.names = FALSE)