metID
是在代谢组学领域进行代谢物鉴定的一揽子产品。内部数据库构建完成后,运行代码:
result <- metIdentify(ms1.data = "ms1.peak.table.csv", ##csv format
ms2.data = "QC1_MSMS_NCE25.mgf",##only msp and mgf and mz(X)ML are supported
ms1.ms2.match.mz.tol = 25,
ms1.ms2.match.rt.tol = 10,
ms1.match.ppm = 25,
ms2.match.tol = 0.4,
fraction.weight = 0.3,
dp.forward.weight = 0.6,
dp.reverse.weight = 0.1,
rt.match.tol = 60,
polarity = "positive",
ce = "all",
column = "rp",
ms1.match.weight = 0.25,
rt.match.weight = 0.25,
ms2.match.weight = 0.5,
path = new.path,
total.score.tol = 0,
candidate.num = 3,
database = test.database,
threads = 3)
然后出错
match(x,table,nomatch = 0L)中的错误: “匹配”需要向量参数