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proofed readme
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jasenfinch committed Nov 16, 2016
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### mzAnnotation

An R package for putative accurate m/z annotation
An R package for putative annotation of accurate m/z

#### Installation

To install run:
```R
library(devtools)

install_github('jasenfinch/mzAnnotation')
devtools::install_github('jasenfinch/mzAnnotation')
```

#### Tools
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* Adduct, isotope and biotransfromation relationship prediction
```r
res <- relationshipPredictor(c(132.03023,133.01425,133.03359,168.00691),'n')
res <- relationshipPredictor(mz = c(132.03023,133.01425,133.03359,168.00691),mode = 'n')
```

* Molecular formular generator
* Molecular formula generator
```r
res <- generateMF(341.10894,ppm = 5,charge = -1,
res <- generateMF(mz = 341.10894,ppm = 5,charge = -1,
applygr = TRUE,
composition=c(C = 12,iC = 0,H = 22,iH = 0,
composition = c(C = 12,iC = 0,H = 22,iH = 0,
N = 0,iN = 0,O = 11,iO = 0,F = 0 ,Na = 0,
Si = 0,P = 0,S = 0,Cl = 0,iCl = 0,
Br = 0,iBr = 0,K = 0,iK = 0))
```

* Isotope distribution calculator
```r
res <- isoDistr('C4H5O5',chrg=-1)
res <- isoDistr(mf = 'C4H5O5',chrg=-1)
```
* Putative ionisation product searches
```r
res <- PIPsearch(133.01378,'n',5)
res <- PIPsearch(mz = 133.01378,mode = 'n',ppm = 5)
```

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