Experiment with one parameter:

1                      t1         t2         t3         t4         t5         t6

C00122           2084    1296    547      558      314      462

C00042           2093    1248    954      949      342      319

C00036           585      424      372      423      32        13

C00149           2939    2039    1613    1806    322      456

C00026           87        21        16        11        8          7

C00158           5891    2299    1845    1287    1153    1028

C00024           6631    5325    5265    5328    4791    5600

C00091           3301    2475    1503    619      573      548

C00008           638      388      259      247      208      19

C00002           271      183      86        72        44        24

C00022           147      141      87        80        37        39

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NOTE: If you want to try sample file, please download the file, do not copy and paste.

 

Experiment with two parameters:

2                      t0         t1         t5         t15       t20       t45       t0         t1         t5         t15       t20       t45

C00122           2084    1296    547      558      314      462      481      1058    1659    2094    2448    2201

C00042           2093    1248    954      949      342      319      342      1072    2051    1731    1993    2508

C00036           585      424      372      423      32        13        86        447      575      529      904      841

C00149           2939    2039    1613    1806    322      456      522      2046    2186    1735    3856    3811

C00026           87        21        16        11        8          7          5          79        69        81        93        87

C00158           5891    2299    1845    1287    1153    1028    1192    5275    6559    7350    7748    10009

C00024           6631    5325    5265    5328    4791    5600    1658    7215    12635  12387  15913  17871

C00091           3301    2475    1503    619      573      548      1112    2632    3254    4365    3935    4952

C00008           638      388      259      247      208      19        273      513      696      679      676      1047

C00002           271      183      86        72        44        24        179      219      407      380      440      483

C00022           147      141      87        80        37        39        20        531      321      380      411      543

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Scaling input data

You will get better results with Metscape if your experimental values are normally distributed. If the range of experimental values is large you may get better results by selecting the scaling option. This will scale the values between 0 and 10 as follows:

        Cn*=(Cn-Cmin+1)*10/(Cmax-Cmin+1)

where Cn* is the adjusted concentration of compound n, Cn is the original concentration of compound n, Cmin is the minimal concentration in the data set and Cmax is the highest concentration.